ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride

C16H32ClNO — CID 18605853

IUPACethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCC1CCC(CCCCC)CC1)OCC
InChIInChI=1S/C16H31NO.ClH/c1-3-5-6-7-14-8-10-15(11-9-14)12-13-16(17)18-4-2;/h14-15,17H,3-13H2,1-2H3;1H/b17-16-;
InChIKeyOWCBVLZXUWGXDS-XYJRJTJESA-N
MW289.89 g/mol
LogP5.59
Rot. Bonds8

About ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride

ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride (PubChem CID 18605853) has the molecular formula C16H32ClNO and a molecular weight of 289.89 g/mol. Its IUPAC name is ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride
PubChem CID18605853
Molecular FormulaC16H32ClNO
Molecular Weight289.89 g/mol
Exact Mass289.22
IUPAC Nameethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCC1CCC(CCCCC)CC1)OCC
InChIInChI=1S/C16H31NO.ClH/c1-3-5-6-7-14-8-10-15(11-9-14)12-13-16(17)18-4-2;/h14-15,17H,3-13H2,1-2H3;1H/b17-16-;
InChIKeyOWCBVLZXUWGXDS-XYJRJTJESA-N
XLogP5.59
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.89
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride?
The IUPAC name of ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride (CID 18605853) is ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride.
What is the SMILES notation for ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride?
The canonical SMILES for ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride is Cl.[H]/N=C(/CCC1CCC(CCCCC)CC1)OCC.
What is the InChIKey of ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride?
The InChIKey is OWCBVLZXUWGXDS-XYJRJTJESA-N. The full InChI is InChI=1S/C16H31NO.ClH/c1-3-5-6-7-14-8-10-15(11-9-14)12-13-16(17)18-4-2;/h14-15,17H,3-13H2,1-2H3;1H/b17-16-;.
What are the key properties of ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride?
ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride has a molecular weight of 289.89 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-pentylcyclohexyl)propanimidate;hydrochloride is sourced from PubChem (CID 18605853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).