1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea

C20H29N3O4 — CID 7216073

IUPAC1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
SMILESCOc1ccc(N2C[C@@H](NC(=O)N(C)C3CCCCC3)CC2=O)cc1OC
InChIInChI=1S/C20H29N3O4/c1-22(15-7-5-4-6-8-15)20(25)21-14-11-19(24)23(13-14)16-9-10-17(26-2)18(12-16)27-3/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeySSWOKDSCWRYEGC-AWEZNQCLSA-N
MW375.47 g/mol
LogP2.78
Rot. Bonds5

About 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea

1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea (PubChem CID 7216073) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
PubChem CID7216073
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
SMILESCOc1ccc(N2C[C@@H](NC(=O)N(C)C3CCCCC3)CC2=O)cc1OC
InChIInChI=1S/C20H29N3O4/c1-22(15-7-5-4-6-8-15)20(25)21-14-11-19(24)23(13-14)16-9-10-17(26-2)18(12-16)27-3/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeySSWOKDSCWRYEGC-AWEZNQCLSA-N
XLogP2.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-1-methyl-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 16801412
3-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 43970629
3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
CID 7552346
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7552386
3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-methoxyethyl)urea
CID 7244358
3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 7543898
3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea
CID 7215057
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-ethylbutanamide
CID 7255699
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 43970748
1-cyclohexyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 43969516
1-cyclohexyl-1-ethyl-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18572688
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea (CID 7216073) is 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea is COc1ccc(N2C[C@@H](NC(=O)N(C)C3CCCCC3)CC2=O)cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The InChIKey is SSWOKDSCWRYEGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-22(15-7-5-4-6-8-15)20(25)21-14-11-19(24)23(13-14)16-9-10-17(26-2)18(12-16)27-3/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,21,25)/t14-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea has a molecular weight of 375.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 7216073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).