1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C25H28Cl3N3O — CID 59681094

IUPAC1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H28Cl3N3O/c26-20-5-3-4-19(14-20)18-6-8-24(9-7-18)31(13-12-30-10-1-2-11-30)25(32)29-23-16-21(27)15-22(28)17-23/h3-6,14-17,24H,1-2,7-13H2,(H,29,32)
InChIKeyNGXZRKASDNOFPE-UHFFFAOYSA-N
MW492.88 g/mol
LogP7.21
Rot. Bonds6

About 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 59681094) has the molecular formula C25H28Cl3N3O and a molecular weight of 492.88 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID59681094
Molecular FormulaC25H28Cl3N3O
Molecular Weight492.88 g/mol
Exact Mass491.13
IUPAC Name1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H28Cl3N3O/c26-20-5-3-4-19(14-20)18-6-8-24(9-7-18)31(13-12-30-10-1-2-11-30)25(32)29-23-16-21(27)15-22(28)17-23/h3-6,14-17,24H,1-2,7-13H2,(H,29,32)
InChIKeyNGXZRKASDNOFPE-UHFFFAOYSA-N
XLogP7.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 59681094) is 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is O=C(Nc1cc(Cl)cc(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is NGXZRKASDNOFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl3N3O/c26-20-5-3-4-19(14-20)18-6-8-24(9-7-18)31(13-12-30-10-1-2-11-30)25(32)29-23-16-21(27)15-22(28)17-23/h3-6,14-17,24H,1-2,7-13H2,(H,29,32).
What are the key properties of 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 492.88 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 59681094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).