[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea

C22H26ClN3O4 — CID 32905990

IUPAC[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
SMILESCOc1ccc([C@H]2CCCN2C(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H26ClN3O4/c1-29-19-10-7-15(12-20(19)30-2)18-4-3-11-26(18)21(27)13-17(25-22(24)28)14-5-8-16(23)9-6-14/h5-10,12,17-18H,3-4,11,13H2,1-2H3,(H3,24,25,28)/t17-,18+/m0/s1
InChIKeyMOBHPEFRXINQAI-ZWKOTPCHSA-N
MW431.92 g/mol
LogP3.82
Rot. Bonds7

About [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea

[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea (PubChem CID 32905990) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
PubChem CID32905990
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
SMILESCOc1ccc([C@H]2CCCN2C(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H26ClN3O4/c1-29-19-10-7-15(12-20(19)30-2)18-4-3-11-26(18)21(27)13-17(25-22(24)28)14-5-8-16(23)9-6-14/h5-10,12,17-18H,3-4,11,13H2,1-2H3,(H3,24,25,28)/t17-,18+/m0/s1
InChIKeyMOBHPEFRXINQAI-ZWKOTPCHSA-N
XLogP3.82
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea with MolForge

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Related Compounds

2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 112811183
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
[1-(4-chlorophenyl)-3-(2-methylpiperidin-1-yl)-3-oxopropyl]urea
CID 42994936
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841084
N-[3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24513313
N-[(1R)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]acetamide
CID 92558611
3-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119721633
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea (CID 32905990) is [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea is COc1ccc([C@H]2CCCN2C(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea?
The InChIKey is MOBHPEFRXINQAI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-29-19-10-7-15(12-20(19)30-2)18-4-3-11-26(18)21(27)13-17(25-22(24)28)14-5-8-16(23)9-6-14/h5-10,12,17-18H,3-4,11,13H2,1-2H3,(H3,24,25,28)/t17-,18+/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea?
[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea has a molecular weight of 431.92 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 32905990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).