4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C27H32N4O3 — CID 19391676

IUPAC4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2=CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c28-25(29)22-8-6-20(7-9-22)21-14-16-30(17-15-21)27(34)31(18-19-4-2-1-3-5-19)24-12-10-23(11-13-24)26(32)33/h1-9,14,23-24H,10-13,15-18H2,(H3,28,29)(H,32,33)
InChIKeyXHSCISSNPWSQKI-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.33
Rot. Bonds6

About 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 19391676) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID19391676
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2=CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c28-25(29)22-8-6-20(7-9-22)21-14-16-30(17-15-21)27(34)31(18-19-4-2-1-3-5-19)24-12-10-23(11-13-24)26(32)33/h1-9,14,23-24H,10-13,15-18H2,(H3,28,29)(H,32,33)
InChIKeyXHSCISSNPWSQKI-UHFFFAOYSA-N
XLogP4.33
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391597
4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391611
methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19391644
3-[1-(4-pyridin-4-ylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide
CID 67193188
4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391279
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
CID 19391702
[(1S,3R,4R)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
CID 155938938
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67194874
propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19391277
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide
CID 54995345
4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 19921545

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 19391676) is 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(C2=CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XHSCISSNPWSQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c28-25(29)22-8-6-20(7-9-22)21-14-16-30(17-15-21)27(34)31(18-19-4-2-1-3-5-19)24-12-10-23(11-13-24)26(32)33/h1-9,14,23-24H,10-13,15-18H2,(H3,28,29)(H,32,33).
What are the key properties of 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 460.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19391676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).