3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea

C36H58N6O2 — CID 70185239

IUPAC3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea
SMILESCCCCCN(CC1CCC(CN(CCCCC)C(=O)Nc2ccc(N(C)C)cc2)CC1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C36H58N6O2/c1-7-9-11-25-41(35(43)37-31-17-21-33(22-18-31)39(3)4)27-29-13-15-30(16-14-29)28-42(26-12-10-8-2)36(44)38-32-19-23-34(24-20-32)40(5)6/h17-24,29-30H,7-16,25-28H2,1-6H3,(H,37,43)(H,38,44)
InChIKeyPSIIVIQHHIZQBA-UHFFFAOYSA-N
MW606.90 g/mol
LogP8.37
Rot. Bonds16

About 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea

3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea (PubChem CID 70185239) has the molecular formula C36H58N6O2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea
PubChem CID70185239
Molecular FormulaC36H58N6O2
Molecular Weight606.90 g/mol
Exact Mass606.46
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea
SMILESCCCCCN(CC1CCC(CN(CCCCC)C(=O)Nc2ccc(N(C)C)cc2)CC1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C36H58N6O2/c1-7-9-11-25-41(35(43)37-31-17-21-33(22-18-31)39(3)4)27-29-13-15-30(16-14-29)28-42(26-12-10-8-2)36(44)38-32-19-23-34(24-20-32)40(5)6/h17-24,29-30H,7-16,25-28H2,1-6H3,(H,37,43)(H,38,44)
InChIKeyPSIIVIQHHIZQBA-UHFFFAOYSA-N
XLogP8.37
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea 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

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
1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70185113
1-(cyclopropylmethyl)-3-naphthalen-2-yl-1-propylurea
CID 3853598
4-butyl-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 19206977
3-(1,3-benzodioxol-5-yl)-1-(cyclopropylmethyl)-1-propylurea
CID 47022406
1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184942
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
3-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108894808
2-[[butyl(cyclopropylmethyl)carbamoyl]amino]acetic acid
CID 141135639

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea (CID 70185239) is 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea is CCCCCN(CC1CCC(CN(CCCCC)C(=O)Nc2ccc(N(C)C)cc2)CC1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea?
The InChIKey is PSIIVIQHHIZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N6O2/c1-7-9-11-25-41(35(43)37-31-17-21-33(22-18-31)39(3)4)27-29-13-15-30(16-14-29)28-42(26-12-10-8-2)36(44)38-32-19-23-34(24-20-32)40(5)6/h17-24,29-30H,7-16,25-28H2,1-6H3,(H,37,43)(H,38,44).
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea?
3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea has a molecular weight of 606.90 g/mol, XLogP of 8.37, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea is sourced from PubChem (CID 70185239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).