N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride

C21H33ClN2O3 — CID 119787567

IUPACN-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
SMILESCOc1ccc(C2(CNC(=O)CC3CCCN3)CCCCC2)cc1OC.Cl
InChIInChI=1S/C21H32N2O3.ClH/c1-25-18-9-8-16(13-19(18)26-2)21(10-4-3-5-11-21)15-23-20(24)14-17-7-6-12-22-17;/h8-9,13,17,22H,3-7,10-12,14-15H2,1-2H3,(H,23,24);1H
InChIKeyBNFKWAMIJJJVCS-UHFFFAOYSA-N
MW396.96 g/mol
LogP3.59
Rot. Bonds7

About N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride

N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride (PubChem CID 119787567) has the molecular formula C21H33ClN2O3 and a molecular weight of 396.96 g/mol. Its IUPAC name is N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
PubChem CID119787567
Molecular FormulaC21H33ClN2O3
Molecular Weight396.96 g/mol
Exact Mass396.22
IUPAC NameN-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
SMILESCOc1ccc(C2(CNC(=O)CC3CCCN3)CCCCC2)cc1OC.Cl
InChIInChI=1S/C21H32N2O3.ClH/c1-25-18-9-8-16(13-19(18)26-2)21(10-4-3-5-11-21)15-23-20(24)14-17-7-6-12-22-17;/h8-9,13,17,22H,3-7,10-12,14-15H2,1-2H3,(H,23,24);1H
InChIKeyBNFKWAMIJJJVCS-UHFFFAOYSA-N
XLogP3.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-methylphenyl)cyclopentyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119770594
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119744834
4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
CID 3678737
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119799758
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
2-pyrrolidin-2-yl-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119733881
N-[(2-methoxynaphthalen-1-yl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119709381
N-(3,4-dimethoxyphenyl)-2-piperidin-2-ylacetamide
CID 43151267
N-[(1-ethylcyclopentyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119812251
4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120932991
N-[(2,3-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119708902

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
The IUPAC name of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride (CID 119787567) is N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride.
What is the SMILES notation for N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
The canonical SMILES for N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride is COc1ccc(C2(CNC(=O)CC3CCCN3)CCCCC2)cc1OC.Cl.
What is the InChIKey of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
The InChIKey is BNFKWAMIJJJVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.ClH/c1-25-18-9-8-16(13-19(18)26-2)21(10-4-3-5-11-21)15-23-20(24)14-17-7-6-12-22-17;/h8-9,13,17,22H,3-7,10-12,14-15H2,1-2H3,(H,23,24);1H.
What are the key properties of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride has a molecular weight of 396.96 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride is sourced from PubChem (CID 119787567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).