4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide

C30H35N5O2 — CID 134567109

IUPAC4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(C(=O)NC(c2ccccn2)C2CCC2)ccc1N
InChIInChI=1S/C30H35N5O2/c1-35-17-14-24(15-18-35)37-23-11-8-20(9-12-23)28(32)25-19-22(10-13-26(25)31)30(36)34-29(21-5-4-6-21)27-7-2-3-16-33-27/h2-3,7-13,16,19,21,24,29,32H,4-6,14-15,17-18,31H2,1H3,(H,34,36)/b32-28+
InChIKeyAWDKEJSASHNNQC-VEWQFJOQSA-N
MW497.64 g/mol
LogP4.82
Rot. Bonds8

About 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide

4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide (PubChem CID 134567109) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
PubChem CID134567109
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(C(=O)NC(c2ccccn2)C2CCC2)ccc1N
InChIInChI=1S/C30H35N5O2/c1-35-17-14-24(15-18-35)37-23-11-8-20(9-12-23)28(32)25-19-22(10-13-26(25)31)30(36)34-29(21-5-4-6-21)27-7-2-3-16-33-27/h2-3,7-13,16,19,21,24,29,32H,4-6,14-15,17-18,31H2,1H3,(H,34,36)/b32-28+
InChIKeyAWDKEJSASHNNQC-VEWQFJOQSA-N
XLogP4.82
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
CID 134567191
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 134567428
N-[cyclopentyl(pyridin-2-yl)methyl]-8-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide
CID 123720268
4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 144602657
4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 123291567
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 123660318
1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one
CID 134567194
3-methoxy-4-(1-methylpiperidin-4-yl)oxy-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzamide
CID 56713606
2-cyclopropyloxy-N-[cyclopropyl(pyridin-2-yl)methyl]benzamide
CID 138051363
4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide
CID 134567414
methyl 2-amino-5-(1-methylpiperidin-4-yl)oxybenzoate
CID 61307094

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
The IUPAC name of 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide (CID 134567109) is 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide.
What is the SMILES notation for 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
The canonical SMILES for 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide is [H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(C(=O)NC(c2ccccn2)C2CCC2)ccc1N.
What is the InChIKey of 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
The InChIKey is AWDKEJSASHNNQC-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-35-17-14-24(15-18-35)37-23-11-8-20(9-12-23)28(32)25-19-22(10-13-26(25)31)30(36)34-29(21-5-4-6-21)27-7-2-3-16-33-27/h2-3,7-13,16,19,21,24,29,32H,4-6,14-15,17-18,31H2,1H3,(H,34,36)/b32-28+.
What are the key properties of 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide is sourced from PubChem (CID 134567109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).