methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

C28H37ClN4O3 — CID 19391644

IUPACmethyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C28H36N4O3.ClH/c1-35-27(33)24-11-13-25(14-12-24)32(19-20-5-3-2-4-6-20)28(34)31-17-15-22(16-18-31)21-7-9-23(10-8-21)26(29)30;/h2-10,22,24-25H,11-19H2,1H3,(H3,29,30);1H
InChIKeyWYEMLQSIDRANLW-UHFFFAOYSA-N
MW513.08 g/mol
LogP4.93
Rot. Bonds6

About methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 19391644) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID19391644
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC Namemethyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C28H36N4O3.ClH/c1-35-27(33)24-11-13-25(14-12-24)32(19-20-5-3-2-4-6-20)28(34)31-17-15-22(16-18-31)21-7-9-23(10-8-21)26(29)30;/h2-10,22,24-25H,11-19H2,1H3,(H3,29,30);1H
InChIKeyWYEMLQSIDRANLW-UHFFFAOYSA-N
XLogP4.93
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
CID 19391702
4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391597
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391434
4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391611
4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391676
5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride
CID 19391515
methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 54402631
methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride
CID 67674351
propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19391277
methyl 1-[(2S)-2-(1-amino-1-oxopropan-2-yl)oxy-3-phenylpropanoyl]piperidine-4-carboxylate
CID 70054611
methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391458
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (CID 19391644) is methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)OC)CC3)CC2)cc1.
What is the InChIKey of methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is WYEMLQSIDRANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.ClH/c1-35-27(33)24-11-13-25(14-12-24)32(19-20-5-3-2-4-6-20)28(34)31-17-15-22(16-18-31)21-7-9-23(10-8-21)26(29)30;/h2-10,22,24-25H,11-19H2,1H3,(H3,29,30);1H.
What are the key properties of methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 513.08 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 19391644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).