1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea

C23H28ClN3O — CID 10200853

IUPAC1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1(CN2CCCC2Cc2ccccc2Cl)CCC1
InChIInChI=1S/C23H28ClN3O/c24-21-12-5-4-8-18(21)16-20-11-6-15-27(20)17-23(13-7-14-23)26-22(28)25-19-9-2-1-3-10-19/h1-5,8-10,12,20H,6-7,11,13-17H2,(H2,25,26,28)
InChIKeyOCTSJONPOJFFQG-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.09
Rot. Bonds6

About 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea

1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea (PubChem CID 10200853) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea
PubChem CID10200853
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1(CN2CCCC2Cc2ccccc2Cl)CCC1
InChIInChI=1S/C23H28ClN3O/c24-21-12-5-4-8-18(21)16-20-11-6-15-27(20)17-23(13-7-14-23)26-22(28)25-19-9-2-1-3-10-19/h1-5,8-10,12,20H,6-7,11,13-17H2,(H2,25,26,28)
InChIKeyOCTSJONPOJFFQG-UHFFFAOYSA-N
XLogP5.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea
CID 10295053
1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
CID 10224137
1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
CID 10202611
4-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564416
4-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564415
2-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 47529765
1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
CID 10207066
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
2-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 47529832
1-[3-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one
CID 111116454
2-[(2-chlorophenyl)methyl]-1-methylpyrrolidine
CID 23452576
1-[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928352

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea?
The IUPAC name of 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea (CID 10200853) is 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea.
What is the SMILES notation for 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea?
The canonical SMILES for 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea is O=C(Nc1ccccc1)NC1(CN2CCCC2Cc2ccccc2Cl)CCC1.
What is the InChIKey of 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea?
The InChIKey is OCTSJONPOJFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c24-21-12-5-4-8-18(21)16-20-11-6-15-27(20)17-23(13-7-14-23)26-22(28)25-19-9-2-1-3-10-19/h1-5,8-10,12,20H,6-7,11,13-17H2,(H2,25,26,28).
What are the key properties of 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea?
1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea has a molecular weight of 397.95 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-phenylurea is sourced from PubChem (CID 10200853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).