5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride

C19H29ClN4O3 — CID 19391515

IUPAC5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2CCN(C(=O)N(C)CCCCC(=O)O)CC2)cc1
InChIInChI=1S/C19H28N4O3.ClH/c1-22(11-3-2-4-17(24)25)19(26)23-12-9-15(10-13-23)14-5-7-16(8-6-14)18(20)21;/h5-8,15H,2-4,9-13H2,1H3,(H3,20,21)(H,24,25);1H
InChIKeyBAQHGNMBFMKGJS-UHFFFAOYSA-N
MW396.92 g/mol
LogP2.88
Rot. Bonds7

About 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride

5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride (PubChem CID 19391515) has the molecular formula C19H29ClN4O3 and a molecular weight of 396.92 g/mol. Its IUPAC name is 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride
PubChem CID19391515
Molecular FormulaC19H29ClN4O3
Molecular Weight396.92 g/mol
Exact Mass396.19
IUPAC Name5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2CCN(C(=O)N(C)CCCCC(=O)O)CC2)cc1
InChIInChI=1S/C19H28N4O3.ClH/c1-22(11-3-2-4-17(24)25)19(26)23-12-9-15(10-13-23)14-5-7-16(8-6-14)18(20)21;/h5-8,15H,2-4,9-13H2,1H3,(H3,20,21)(H,24,25);1H
InChIKeyBAQHGNMBFMKGJS-UHFFFAOYSA-N
XLogP2.88
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19391644
N-(4-carbamimidoylphenyl)-N,4-dimethylpiperidine-1-carboxamide
CID 79163158
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
CID 19391702
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391434
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
4-[(4-methoxypiperidine-1-carbonyl)-methylamino]butanoic acid
CID 43373246
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
CID 53487554
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride?
The IUPAC name of 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride (CID 19391515) is 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2CCN(C(=O)N(C)CCCCC(=O)O)CC2)cc1.
What is the InChIKey of 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride?
The InChIKey is BAQHGNMBFMKGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.ClH/c1-22(11-3-2-4-17(24)25)19(26)23-12-9-15(10-13-23)14-5-7-16(8-6-14)18(20)21;/h5-8,15H,2-4,9-13H2,1H3,(H3,20,21)(H,24,25);1H.
What are the key properties of 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride?
5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 19391515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).