[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea

C21H25N3O4 — CID 42938821

IUPAC[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc(CNC(N)=O)cc2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-10-9-16(12-19(18)28-2)17-4-3-11-24(17)20(25)15-7-5-14(6-8-15)13-23-21(22)26/h5-10,12,17H,3-4,11,13H2,1-2H3,(H3,22,23,26)
InChIKeyJNELNDSYCUJLFZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.85
Rot. Bonds6

About [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea

[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea (PubChem CID 42938821) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea.

Molecular Properties

Compound Name[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
PubChem CID42938821
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc(CNC(N)=O)cc2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-10-9-16(12-19(18)28-2)17-4-3-11-24(17)20(25)15-7-5-14(6-8-15)13-23-21(22)26/h5-10,12,17H,3-4,11,13H2,1-2H3,(H3,22,23,26)
InChIKeyJNELNDSYCUJLFZ-UHFFFAOYSA-N
XLogP2.85
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18154932
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86929184
[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983
5-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 125145135
[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 79029145
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 46511007
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
The IUPAC name of [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea (CID 42938821) is [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea.
What is the SMILES notation for [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
The canonical SMILES for [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea is COc1ccc(C2CCCN2C(=O)c2ccc(CNC(N)=O)cc2)cc1OC.
What is the InChIKey of [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
The InChIKey is JNELNDSYCUJLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-18-10-9-16(12-19(18)28-2)17-4-3-11-24(17)20(25)15-7-5-14(6-8-15)13-23-21(22)26/h5-10,12,17H,3-4,11,13H2,1-2H3,(H3,22,23,26).
What are the key properties of [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea has a molecular weight of 383.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea is sourced from PubChem (CID 42938821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).