4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide

C20H29N3O3 — CID 176691202

IUPAC4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(NC(=O)C1CCC(CN)CC1)C(=O)NCc1ccc(C=O)cc1
InChIInChI=1S/C20H29N3O3/c1-2-18(23-19(25)17-9-7-14(11-21)8-10-17)20(26)22-12-15-3-5-16(13-24)6-4-15/h3-6,13-14,17-18H,2,7-12,21H2,1H3,(H,22,26)(H,23,25)
InChIKeySOCOWBXTSYFQON-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.78
Rot. Bonds8

About 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide (PubChem CID 176691202) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide
PubChem CID176691202
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(NC(=O)C1CCC(CN)CC1)C(=O)NCc1ccc(C=O)cc1
InChIInChI=1S/C20H29N3O3/c1-2-18(23-19(25)17-9-7-14(11-21)8-10-17)20(26)22-12-15-3-5-16(13-24)6-4-15/h3-6,13-14,17-18H,2,7-12,21H2,1H3,(H,22,26)(H,23,25)
InChIKeySOCOWBXTSYFQON-UHFFFAOYSA-N
XLogP1.78
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 176691240
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 79527189
4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 168904062
N-[4-[[[(2S)-2-aminobutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 79023059
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 10929303
ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride
CID 18640975
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
4-(aminomethyl)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 79526884
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide (CID 176691202) is 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide is CCC(NC(=O)C1CCC(CN)CC1)C(=O)NCc1ccc(C=O)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is SOCOWBXTSYFQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-18(23-19(25)17-9-7-14(11-21)8-10-17)20(26)22-12-15-3-5-16(13-24)6-4-15/h3-6,13-14,17-18H,2,7-12,21H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 176691202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).