N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride

C22H31Cl2N3O2 — CID 119589690

IUPACN-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
SMILESCc1ccc(OCc2cccc(C(=O)NC(CN)C3CCCCC3)c2)cn1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-16-10-11-20(14-24-16)27-15-17-6-5-9-19(12-17)22(26)25-21(13-23)18-7-3-2-4-8-18;;/h5-6,9-12,14,18,21H,2-4,7-8,13,15,23H2,1H3,(H,25,26);2*1H
InChIKeyTXYTZOBBVBPBDG-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.45
Rot. Bonds7

About N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride

N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride (PubChem CID 119589690) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
PubChem CID119589690
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC NameN-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
SMILESCc1ccc(OCc2cccc(C(=O)NC(CN)C3CCCCC3)c2)cn1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-16-10-11-20(14-24-16)27-15-17-6-5-9-19(12-17)22(26)25-21(13-23)18-7-3-2-4-8-18;;/h5-6,9-12,14,18,21H,2-4,7-8,13,15,23H2,1H3,(H,25,26);2*1H
InChIKeyTXYTZOBBVBPBDG-UHFFFAOYSA-N
XLogP4.45
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]propanoic acid
CID 120535893
N-(2-amino-1-cyclohexylethyl)-3-methoxybenzamide;hydrochloride
CID 119591989
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide
CID 86950753
(2S)-4-methyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]pentanoic acid
CID 119360777
N-(1-amino-2-methylpropan-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
CID 119522184
N-(2-amino-1-cyclohexylethyl)-3-(methylsulfinylmethyl)benzamide
CID 119589426
N-(2-amino-1-cyclopentylethyl)-3-propoxybenzamide
CID 106737605
3-[(2-amino-1-cyclohexylethyl)carbamoyl]benzoic acid
CID 122153095
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride
CID 119517656
1-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 120530535
N-[3-(methylamino)propyl]-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
CID 119430510
3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid
CID 120537130

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride (CID 119589690) is N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride is Cc1ccc(OCc2cccc(C(=O)NC(CN)C3CCCCC3)c2)cn1.Cl.Cl.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride?
The InChIKey is TXYTZOBBVBPBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.2ClH/c1-16-10-11-20(14-24-16)27-15-17-6-5-9-19(12-17)22(26)25-21(13-23)18-7-3-2-4-8-18;;/h5-6,9-12,14,18,21H,2-4,7-8,13,15,23H2,1H3,(H,25,26);2*1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride?
N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride is sourced from PubChem (CID 119589690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).