1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride

C18H33ClN2O — CID 163328920

IUPAC1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride
SMILESCCCCN1C(=O)C(C)=C(C)C1NC1CCCC(C)C1C.Cl
InChIInChI=1S/C18H32N2O.ClH/c1-6-7-11-20-17(14(4)15(5)18(20)21)19-16-10-8-9-12(2)13(16)3;/h12-13,16-17,19H,6-11H2,1-5H3;1H
InChIKeyHXYFLANMSKUMTC-UHFFFAOYSA-N
MW328.93 g/mol
LogP4.13
Rot. Bonds5

About 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride

1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride (PubChem CID 163328920) has the molecular formula C18H33ClN2O and a molecular weight of 328.93 g/mol. Its IUPAC name is 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride
PubChem CID163328920
Molecular FormulaC18H33ClN2O
Molecular Weight328.93 g/mol
Exact Mass328.23
IUPAC Name1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride
SMILESCCCCN1C(=O)C(C)=C(C)C1NC1CCCC(C)C1C.Cl
InChIInChI=1S/C18H32N2O.ClH/c1-6-7-11-20-17(14(4)15(5)18(20)21)19-16-10-8-9-12(2)13(16)3;/h12-13,16-17,19H,6-11H2,1-5H3;1H
InChIKeyHXYFLANMSKUMTC-UHFFFAOYSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride?
The IUPAC name of 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride (CID 163328920) is 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride.
What is the SMILES notation for 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride?
The canonical SMILES for 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride is CCCCN1C(=O)C(C)=C(C)C1NC1CCCC(C)C1C.Cl.
What is the InChIKey of 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride?
The InChIKey is HXYFLANMSKUMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O.ClH/c1-6-7-11-20-17(14(4)15(5)18(20)21)19-16-10-8-9-12(2)13(16)3;/h12-13,16-17,19H,6-11H2,1-5H3;1H.
What are the key properties of 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride?
1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride has a molecular weight of 328.93 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride is sourced from PubChem (CID 163328920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).