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

C20H27ClN4O3 — CID 19391593

IUPAC4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2=CCN(C(=O)NC3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C20H26N4O3.ClH/c21-18(22)15-3-1-13(2-4-15)14-9-11-24(12-10-14)20(27)23-17-7-5-16(6-8-17)19(25)26;/h1-4,9,16-17H,5-8,10-12H2,(H3,21,22)(H,23,27)(H,25,26);1H
InChIKeyKPPIZBQDBCBOJK-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.83
Rot. Bonds4

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

4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 19391593) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID19391593
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2=CCN(C(=O)NC3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C20H26N4O3.ClH/c21-18(22)15-3-1-13(2-4-15)14-9-11-24(12-10-14)20(27)23-17-7-5-16(6-8-17)19(25)26;/h1-4,9,16-17H,5-8,10-12H2,(H3,21,22)(H,23,27)(H,25,26);1H
InChIKeyKPPIZBQDBCBOJK-UHFFFAOYSA-N
XLogP2.83
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.83
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 19391593) is 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2=CCN(C(=O)NC3CCC(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is KPPIZBQDBCBOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.ClH/c21-18(22)15-3-1-13(2-4-15)14-9-11-24(12-10-14)20(27)23-17-7-5-16(6-8-17)19(25)26;/h1-4,9,16-17H,5-8,10-12H2,(H3,21,22)(H,23,27)(H,25,26);1H.
What are the key properties of 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 19391593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).