6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C68H85ClN10O7 — CID 157323400

IUPAC6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESC.C.C.C.C.C.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)n1.O=C(Cl)c1cccc(OCc2ccccc2)c1.O=C(O)c1cccc(OCc2ccccc2)c1.[H]/N=C(/c1cccc(N)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C24H23N5O2.C14H11ClO2.C14H12O3.C10H15N5.6CH4/c1-17(2)29-16-25-28-23(29)21-12-7-13-22(26-21)27-24(30)19-10-6-11-20(14-19)31-15-18-8-4-3-5-9-18;2*15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;1-7(2)15(6-11)10(13)8-4-3-5-9(12)14-8;;;;;;/h3-14,16-17H,15H2,1-2H3,(H,26,27,30);1-9H,10H2;1-9H,10H2,(H,15,16);3-7,11,13H,1-2H3,(H2,12,14);6*1H4/b;;;11-6+,13-10-;;;;;;
InChIKeyBEKZBPGQQWSMNN-WKVZVIJQSA-N
MW1189.94 g/mol
LogP16.48
Rot. Bonds18

About 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 157323400) has the molecular formula C68H85ClN10O7 and a molecular weight of 1189.94 g/mol. Its IUPAC name is 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID157323400
Molecular FormulaC68H85ClN10O7
Molecular Weight1189.94 g/mol
Exact Mass1188.63
IUPAC Name6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESC.C.C.C.C.C.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)n1.O=C(Cl)c1cccc(OCc2ccccc2)c1.O=C(O)c1cccc(OCc2ccccc2)c1.[H]/N=C(/c1cccc(N)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C24H23N5O2.C14H11ClO2.C14H12O3.C10H15N5.6CH4/c1-17(2)29-16-25-28-23(29)21-12-7-13-22(26-21)27-24(30)19-10-6-11-20(14-19)31-15-18-8-4-3-5-9-18;2*15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;1-7(2)15(6-11)10(13)8-4-3-5-9(12)14-8;;;;;;/h3-14,16-17H,15H2,1-2H3,(H,26,27,30);1-9H,10H2;1-9H,10H2,(H,15,16);3-7,11,13H,1-2H3,(H2,12,14);6*1H4/b;;;11-6+,13-10-;;;;;;
InChIKeyBEKZBPGQQWSMNN-WKVZVIJQSA-N
XLogP16.48
TPSA244.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.94
LogP ≤ 516.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

US11345676, Example 5
CID 135347778
US11345676, Example 19
CID 135347907
US11345676, Example 3
CID 135347937
US11345676, Example 4
CID 135347982
US11345676, Example 1
CID 135348331
US11034671, Example 17
CID 138458858
US11034671, Example 18
CID 138459184
[2-[3-[[6-(4-Propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid
CID 135347800
6-[4-Fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid
CID 135347946
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide;hydrochloride
CID 135348009
2-fluoro-5-[(6-methoxy-2-pyridinyl)oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 135348021
5-(6-cyclopropylpyridin-2-yl)oxy-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 135348075

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 157323400) is 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is C.C.C.C.C.C.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)n1.O=C(Cl)c1cccc(OCc2ccccc2)c1.O=C(O)c1cccc(OCc2ccccc2)c1.[H]/N=C(/c1cccc(N)n1)N(/C=N/[H])C(C)C.
What is the InChIKey of 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is BEKZBPGQQWSMNN-WKVZVIJQSA-N. The full InChI is InChI=1S/C24H23N5O2.C14H11ClO2.C14H12O3.C10H15N5.6CH4/c1-17(2)29-16-25-28-23(29)21-12-7-13-22(26-21)27-24(30)19-10-6-11-20(14-19)31-15-18-8-4-3-5-9-18;2*15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;1-7(2)15(6-11)10(13)8-4-3-5-9(12)14-8;;;;;;/h3-14,16-17H,15H2,1-2H3,(H,26,27,30);1-9H,10H2;1-9H,10H2,(H,15,16);3-7,11,13H,1-2H3,(H2,12,14);6*1H4/b;;;11-6+,13-10-;;;;;;.
What are the key properties of 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 1189.94 g/mol, XLogP of 16.48, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-methanimidoyl-N-propan-2-ylpyridine-2-carboximidamide;methane;3-phenylmethoxybenzoic acid;3-phenylmethoxybenzoyl chloride;3-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 157323400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).