1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea

C25H34Cl2N4O2 — CID 27255107

IUPAC1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea
SMILESCCCC[C@@](CC)(CCCNC(=O)Nc1cccc(Cl)c1)CNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H34Cl2N4O2/c1-3-5-13-25(4-2,18-29-24(33)31-22-12-7-10-20(27)17-22)14-8-15-28-23(32)30-21-11-6-9-19(26)16-21/h6-7,9-12,16-17H,3-5,8,13-15,18H2,1-2H3,(H2,28,30,32)(H2,29,31,33)/t25-/m0/s1
InChIKeyPWLIBILEVGDZSV-VWLOTQADSA-N
MW493.48 g/mol
LogP7.30
Rot. Bonds12

About 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea

1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea (PubChem CID 27255107) has the molecular formula C25H34Cl2N4O2 and a molecular weight of 493.48 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea
PubChem CID27255107
Molecular FormulaC25H34Cl2N4O2
Molecular Weight493.48 g/mol
Exact Mass492.21
IUPAC Name1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea
SMILESCCCC[C@@](CC)(CCCNC(=O)Nc1cccc(Cl)c1)CNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H34Cl2N4O2/c1-3-5-13-25(4-2,18-29-24(33)31-22-12-7-10-20(27)17-22)14-8-15-28-23(32)30-21-11-6-9-19(26)16-21/h6-7,9-12,16-17H,3-5,8,13-15,18H2,1-2H3,(H2,28,30,32)(H2,29,31,33)/t25-/m0/s1
InChIKeyPWLIBILEVGDZSV-VWLOTQADSA-N
XLogP7.30
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]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-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-(3-chlorophenyl)-3-[2-ethyl-2-(hydroxymethyl)butyl]urea
CID 103842379
1-(3-chlorophenyl)-3-[4-(diethylamino)butyl]urea
CID 110446856
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
1-(3-chlorophenyl)-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 90501196
1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium
CID 59168747
1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
CID 3884756
1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea
CID 62668290
3-(pentylcarbamoylamino)benzamide
CID 47033052
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
1-(3-chlorophenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 47455296
1-(4-chlorophenyl)-3-undecylurea
CID 3711116

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea (CID 27255107) is 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea is CCCC[C@@](CC)(CCCNC(=O)Nc1cccc(Cl)c1)CNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea?
The InChIKey is PWLIBILEVGDZSV-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34Cl2N4O2/c1-3-5-13-25(4-2,18-29-24(33)31-22-12-7-10-20(27)17-22)14-8-15-28-23(32)30-21-11-6-9-19(26)16-21/h6-7,9-12,16-17H,3-5,8,13-15,18H2,1-2H3,(H2,28,30,32)(H2,29,31,33)/t25-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea?
1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea has a molecular weight of 493.48 g/mol, XLogP of 7.30, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea is sourced from PubChem (CID 27255107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).