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

C40H62N6O2 — CID 70185113

IUPAC1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[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/C40H62N6O2/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/h18-25,31-34H,5-17,26-30H2,1-4H3,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyVIOGPXZZQBSWEH-HEVIKAOCSA-N
MW658.98 g/mol
LogP9.15
Rot. Bonds12

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

1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 70185113) has the molecular formula C40H62N6O2 and a molecular weight of 658.98 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID70185113
Molecular FormulaC40H62N6O2
Molecular Weight658.98 g/mol
Exact Mass658.49
IUPAC Name1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[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/C40H62N6O2/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/h18-25,31-34H,5-17,26-30H2,1-4H3,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyVIOGPXZZQBSWEH-HEVIKAOCSA-N
XLogP9.15
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.98
LogP ≤ 59.15
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-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea with MolForge

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Related Compounds

1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184942
3-[4-(dimethylamino)phenyl]-1-[[(1R,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
CID 70184761
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-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea
CID 70185239
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
CID 107400737
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
CID 3853475
2-[acetyl(cyclopentyl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159358
1-[4-(dimethylamino)phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472680
4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7149751

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea (CID 70185113) is 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[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-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is VIOGPXZZQBSWEH-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H62N6O2/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/h18-25,31-34H,5-17,26-30H2,1-4H3,(H,41,47)(H,42,48)/t33-,34-/m0/s1.
What are the key properties of 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 658.98 g/mol, XLogP of 9.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 70185113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).