1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea

C30H46N4O4S — CID 25106452

IUPAC1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C30H46N4O4S/c1-21-20-27(38-7)22(2)23(3)29(21)39(36,37)34(6)19-11-18-31-30(35)32-26-16-14-25(15-17-26)28(33(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25-26,28H,11,14-19H2,1-7H3,(H2,31,32,35)
InChIKeyQGWKSNOHMBWION-UHFFFAOYSA-N
MW558.79 g/mol
LogP4.79
Rot. Bonds11

About 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea

1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea (PubChem CID 25106452) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 g/mol. Its IUPAC name is 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea.

Molecular Properties

Compound Name1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea
PubChem CID25106452
Molecular FormulaC30H46N4O4S
Molecular Weight558.79 g/mol
Exact Mass558.32
IUPAC Name1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C30H46N4O4S/c1-21-20-27(38-7)22(2)23(3)29(21)39(36,37)34(6)19-11-18-31-30(35)32-26-16-14-25(15-17-26)28(33(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25-26,28H,11,14-19H2,1-7H3,(H2,31,32,35)
InChIKeyQGWKSNOHMBWION-UHFFFAOYSA-N
XLogP4.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.79
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
The IUPAC name of 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea (CID 25106452) is 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea.
What is the SMILES notation for 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
The canonical SMILES for 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea is COc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C.
What is the InChIKey of 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
The InChIKey is QGWKSNOHMBWION-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-21-20-27(38-7)22(2)23(3)29(21)39(36,37)34(6)19-11-18-31-30(35)32-26-16-14-25(15-17-26)28(33(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25-26,28H,11,14-19H2,1-7H3,(H2,31,32,35).
What are the key properties of 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea has a molecular weight of 558.79 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea is sourced from PubChem (CID 25106452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).