1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea

C40H50N6O2 — CID 70184942

IUPAC1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)N(Cc2ccccc2)C[C@H]2CCC[C@H](CN(Cc3ccccc3)C(=O)Nc3ccc(N(C)C)cc3)C2)cc1
InChIInChI=1S/C40H50N6O2/c1-43(2)37-22-18-35(19-23-37)41-39(47)45(27-31-12-7-5-8-13-31)29-33-16-11-17-34(26-33)30-46(28-32-14-9-6-10-15-32)40(48)42-36-20-24-38(25-21-36)44(3)4/h5-10,12-15,18-25,33-34H,11,16-17,26-30H2,1-4H3,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyLVKJYVAVSCWYDE-HEVIKAOCSA-N
MW646.88 g/mol
LogP8.39
Rot. Bonds12

About 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea

1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 70184942) has the molecular formula C40H50N6O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID70184942
Molecular FormulaC40H50N6O2
Molecular Weight646.88 g/mol
Exact Mass646.40
IUPAC Name1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)N(Cc2ccccc2)C[C@H]2CCC[C@H](CN(Cc3ccccc3)C(=O)Nc3ccc(N(C)C)cc3)C2)cc1
InChIInChI=1S/C40H50N6O2/c1-43(2)37-22-18-35(19-23-37)41-39(47)45(27-31-12-7-5-8-13-31)29-33-16-11-17-34(26-33)30-46(28-32-14-9-6-10-15-32)40(48)42-36-20-24-38(25-21-36)44(3)4/h5-10,12-15,18-25,33-34H,11,16-17,26-30H2,1-4H3,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyLVKJYVAVSCWYDE-HEVIKAOCSA-N
XLogP8.39
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]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-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70185113
3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
CID 70184922
3-[4-(dimethylamino)phenyl]-1-[[(1R,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
CID 70184761
1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
N',N'-dibenzyl-N-[4-(dimethylamino)phenyl]oxamide
CID 108523637
3-[3-[[benzyl(cyclobutylmethyl)carbamoyl]amino]phenyl]-N-methylpropanamide
CID 74250955
N'-benzyl-N-[4-(dimethylamino)phenyl]-N'-ethyloxamide
CID 108523230
3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea
CID 70185239
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25348927
3-[4-[benzyl(methyl)amino]phenyl]-1,1-diethylurea
CID 60543423
4-N-benzyl-1-N-[4-(dimethylamino)phenyl]-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109148333
1-benzyl-3-phenyl-1-propylurea
CID 78786424

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea (CID 70184942) is 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)N(Cc2ccccc2)C[C@H]2CCC[C@H](CN(Cc3ccccc3)C(=O)Nc3ccc(N(C)C)cc3)C2)cc1.
What is the InChIKey of 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is LVKJYVAVSCWYDE-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H50N6O2/c1-43(2)37-22-18-35(19-23-37)41-39(47)45(27-31-12-7-5-8-13-31)29-33-16-11-17-34(26-33)30-46(28-32-14-9-6-10-15-32)40(48)42-36-20-24-38(25-21-36)44(3)4/h5-10,12-15,18-25,33-34H,11,16-17,26-30H2,1-4H3,(H,41,47)(H,42,48)/t33-,34-/m0/s1.
What are the key properties of 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 646.88 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 70184942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).