4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C25H32N6O3 — CID 19391611

IUPAC4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)nc1
InChIInChI=1S/C25H32N6O3/c26-23(27)20-8-11-22(28-16-20)29-12-14-30(15-13-29)25(34)31(17-18-4-2-1-3-5-18)21-9-6-19(7-10-21)24(32)33/h1-5,8,11,16,19,21H,6-7,9-10,12-15,17H2,(H3,26,27)(H,32,33)
InChIKeyLFCAJIKZZGZAEJ-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.75
Rot. Bonds6

About 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 19391611) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID19391611
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)nc1
InChIInChI=1S/C25H32N6O3/c26-23(27)20-8-11-22(28-16-20)29-12-14-30(15-13-29)25(34)31(17-18-4-2-1-3-5-18)21-9-6-19(7-10-21)24(32)33/h1-5,8,11,16,19,21H,6-7,9-10,12-15,17H2,(H3,26,27)(H,32,33)
InChIKeyLFCAJIKZZGZAEJ-UHFFFAOYSA-N
XLogP2.75
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391279
4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391676
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018
methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19391644
6-(4-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 24689535
6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 62937761
6-[4-(2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971614
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate
CID 118136433
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 63160900
(4-benzylpiperidin-1-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone
CID 109152306

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 19391611) is 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(N2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)nc1.
What is the InChIKey of 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LFCAJIKZZGZAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c26-23(27)20-8-11-22(28-16-20)29-12-14-30(15-13-29)25(34)31(17-18-4-2-1-3-5-18)21-9-6-19(7-10-21)24(32)33/h1-5,8,11,16,19,21H,6-7,9-10,12-15,17H2,(H3,26,27)(H,32,33).
What are the key properties of 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19391611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).