1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C25H26Cl2N4O — CID 11641333

IUPAC1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2=CC(N(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C25H26Cl2N4O/c26-21-14-22(27)16-23(15-21)29-25(32)31(11-10-30-8-1-2-9-30)24-7-6-20(13-24)19-5-3-4-18(12-19)17-28/h3-5,12-16,24H,1-2,6-11H2,(H,29,32)
InChIKeyVTYHUUVATIQVFT-UHFFFAOYSA-N
MW469.42 g/mol
LogP6.04
Rot. Bonds6

About 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11641333) has the molecular formula C25H26Cl2N4O and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11641333
Molecular FormulaC25H26Cl2N4O
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2=CC(N(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C25H26Cl2N4O/c26-21-14-22(27)16-23(15-21)29-25(32)31(11-10-30-8-1-2-9-30)24-7-6-20(13-24)19-5-3-4-18(12-19)17-28/h3-5,12-16,24H,1-2,6-11H2,(H,29,32)
InChIKeyVTYHUUVATIQVFT-UHFFFAOYSA-N
XLogP6.04
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3''-Cyano-biphenyl-4-yl)-1-cyclopropylmethyl-piperidin-4-ylmethyl]-3-(3,5-dichloro-phenyl)-urea
CID 9915039
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118862
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
1-(3,5-Dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263865
1-[(3,5-Dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 71625826
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10117415
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10140707
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10142124
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10143421
1-[4-(3-Cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
CID 10165503

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 11641333) is 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(C2=CC(N(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is VTYHUUVATIQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O/c26-21-14-22(27)16-23(15-21)29-25(32)31(11-10-30-8-1-2-9-30)24-7-6-20(13-24)19-5-3-4-18(12-19)17-28/h3-5,12-16,24H,1-2,6-11H2,(H,29,32).
What are the key properties of 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 469.42 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyanophenyl)cyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11641333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).