3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea

C38H62N6O2 — CID 70184922

IUPAC3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
SMILESCCCCCCN(C[C@H]1CCC[C@H](CN(CCCCCC)C(=O)Nc2ccc(N(C)C)cc2)C1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C38H62N6O2/c1-7-9-11-13-26-43(37(45)39-33-18-22-35(23-19-33)41(3)4)29-31-16-15-17-32(28-31)30-44(27-14-12-10-8-2)38(46)40-34-20-24-36(25-21-34)42(5)6/h18-25,31-32H,7-17,26-30H2,1-6H3,(H,39,45)(H,40,46)/t31-,32-/m0/s1
InChIKeyFVBKWZMEAITAPL-ACHIHNKUSA-N
MW634.95 g/mol
LogP9.15
Rot. Bonds18

About 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea

3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea (PubChem CID 70184922) has the molecular formula C38H62N6O2 and a molecular weight of 634.95 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
PubChem CID70184922
Molecular FormulaC38H62N6O2
Molecular Weight634.95 g/mol
Exact Mass634.49
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
SMILESCCCCCCN(C[C@H]1CCC[C@H](CN(CCCCCC)C(=O)Nc2ccc(N(C)C)cc2)C1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C38H62N6O2/c1-7-9-11-13-26-43(37(45)39-33-18-22-35(23-19-33)41(3)4)29-31-16-15-17-32(28-31)30-44(27-14-12-10-8-2)38(46)40-34-20-24-36(25-21-34)42(5)6/h18-25,31-32H,7-17,26-30H2,1-6H3,(H,39,45)(H,40,46)/t31-,32-/m0/s1
InChIKeyFVBKWZMEAITAPL-ACHIHNKUSA-N
XLogP9.15
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea
CID 70185239
1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70185113
1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184942
1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
CID 107400737
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
4-butyl-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 19206977
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-[4-(dimethylamino)phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472680
1-(cyclopropylmethyl)-3-naphthalen-2-yl-1-propylurea
CID 3853598

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea (CID 70184922) is 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea is CCCCCCN(C[C@H]1CCC[C@H](CN(CCCCCC)C(=O)Nc2ccc(N(C)C)cc2)C1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea?
The InChIKey is FVBKWZMEAITAPL-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H62N6O2/c1-7-9-11-13-26-43(37(45)39-33-18-22-35(23-19-33)41(3)4)29-31-16-15-17-32(28-31)30-44(27-14-12-10-8-2)38(46)40-34-20-24-36(25-21-34)42(5)6/h18-25,31-32H,7-17,26-30H2,1-6H3,(H,39,45)(H,40,46)/t31-,32-/m0/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea?
3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea has a molecular weight of 634.95 g/mol, XLogP of 9.15, 18 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-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea is sourced from PubChem (CID 70184922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).