4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate

C18H24NO5- — CID 3678737

IUPAC4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
SMILESCOc1ccc(C2(CNC(=O)CCC(=O)[O-])CCCC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-23-14-6-5-13(11-15(14)24-2)18(9-3-4-10-18)12-19-16(20)7-8-17(21)22/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyXGAFAVGNPVXMPM-UHFFFAOYSA-M
MW334.39 g/mol
LogP1.16
Rot. Bonds8

About 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate

4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate (PubChem CID 3678737) has the molecular formula C18H24NO5- and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
PubChem CID3678737
Molecular FormulaC18H24NO5-
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
SMILESCOc1ccc(C2(CNC(=O)CCC(=O)[O-])CCCC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-23-14-6-5-13(11-15(14)24-2)18(9-3-4-10-18)12-19-16(20)7-8-17(21)22/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyXGAFAVGNPVXMPM-UHFFFAOYSA-M
XLogP1.16
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]pentanamide
CID 112503009
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119787567
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 2870147
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
CID 111580985
3-(3,4-dimethoxyphenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]propanamide
CID 113090680
(E)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1322060
4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120932991

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate?
The IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate (CID 3678737) is 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate?
The canonical SMILES for 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate is COc1ccc(C2(CNC(=O)CCC(=O)[O-])CCCC2)cc1OC.
What is the InChIKey of 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate?
The InChIKey is XGAFAVGNPVXMPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25NO5/c1-23-14-6-5-13(11-15(14)24-2)18(9-3-4-10-18)12-19-16(20)7-8-17(21)22/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate?
4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate has a molecular weight of 334.39 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 3678737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).