(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride

C23H29ClN2O2 — CID 139645049

IUPAC(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)C1CCC(CCC(=O)Oc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C23H28N2O2.ClH/c24-23(25)20-11-6-17(7-12-20)10-15-22(26)27-21-13-8-19(9-14-21)16-18-4-2-1-3-5-18;/h1-5,8-9,13-14,17,20H,6-7,10-12,15-16H2,(H3,24,25);1H
InChIKeyCKIOVUVYSBBYIK-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.13
Rot. Bonds7

About (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride

(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride (PubChem CID 139645049) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride.

Molecular Properties

Compound Name(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride
PubChem CID139645049
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)C1CCC(CCC(=O)Oc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C23H28N2O2.ClH/c24-23(25)20-11-6-17(7-12-20)10-15-22(26)27-21-13-8-19(9-14-21)16-18-4-2-1-3-5-18;/h1-5,8-9,13-14,17,20H,6-7,10-12,15-16H2,(H3,24,25);1H
InChIKeyCKIOVUVYSBBYIK-UHFFFAOYSA-N
XLogP5.13
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate
CID 139645050
phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70508389
[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate
CID 171426105
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 88720114
(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 13188154
3-(4-benzylphenoxy)propanimidamide
CID 62274046
(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate
CID 15583522
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
(4-fluorophenyl) 3-piperidin-4-ylpropanoate
CID 117125845
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
[4-[(4-hydroxyphenyl)methyl]phenyl] carbamimidate
CID 44562281
phenyl 3-aminopropanoate;hydrochloride
CID 67243612

Frequently Asked Questions

What is the IUPAC name of (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride?
The IUPAC name of (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride (CID 139645049) is (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride.
What is the SMILES notation for (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride?
The canonical SMILES for (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride is Cl.[H]/N=C(\N)C1CCC(CCC(=O)Oc2ccc(Cc3ccccc3)cc2)CC1.
What is the InChIKey of (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride?
The InChIKey is CKIOVUVYSBBYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c24-23(25)20-11-6-17(7-12-20)10-15-22(26)27-21-13-8-19(9-14-21)16-18-4-2-1-3-5-18;/h1-5,8-9,13-14,17,20H,6-7,10-12,15-16H2,(H3,24,25);1H.
What are the key properties of (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride?
(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride is sourced from PubChem (CID 139645049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).