1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea

C27H28Cl2N4O2 — CID 42696639

IUPAC1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28Cl2N4O2/c1-19(30-27(35)31-24-13-12-22(28)18-23(24)29)26(34)33-16-14-32(15-17-33)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25H,14-17H2,1H3,(H2,30,31,35)
InChIKeyJKJKDQZIHCPZMF-UHFFFAOYSA-N
MW511.45 g/mol
LogP5.44
Rot. Bonds6

About 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea

1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea (PubChem CID 42696639) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea
PubChem CID42696639
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28Cl2N4O2/c1-19(30-27(35)31-24-13-12-22(28)18-23(24)29)26(34)33-16-14-32(15-17-33)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25H,14-17H2,1H3,(H2,30,31,35)
InChIKeyJKJKDQZIHCPZMF-UHFFFAOYSA-N
XLogP5.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 4259278
(2S)-2-(4-acetylpiperazin-1-yl)-N-(2,4-dichlorophenyl)propanamide
CID 2690225
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
4-benzhydryl-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 2956120
1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)-3,3-diphenylpropan-1-one
CID 68987437
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 4981432
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31605177
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 7858169
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea (CID 42696639) is 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea is CC(NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is JKJKDQZIHCPZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-19(30-27(35)31-24-13-12-22(28)18-23(24)29)26(34)33-16-14-32(15-17-33)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25H,14-17H2,1H3,(H2,30,31,35).
What are the key properties of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea?
1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 511.45 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 42696639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).