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

C31H48N4O4S — CID 87136359

IUPAC1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NCC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C31H48N4O4S/c1-22-20-28(39-7)23(2)24(3)30(22)40(37,38)35(6)19-11-18-32-31(36)33-21-25-14-16-27(17-15-25)29(34(4)5)26-12-9-8-10-13-26/h8-10,12-13,20,25,27,29H,11,14-19,21H2,1-7H3,(H2,32,33,36)
InChIKeyYBSAJOCEQGVYLG-UHFFFAOYSA-N
MW572.82 g/mol
LogP5.04
Rot. Bonds12

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

1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea (PubChem CID 87136359) has the molecular formula C31H48N4O4S and a molecular weight of 572.82 g/mol. Its IUPAC name is 1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea.

Molecular Properties

Compound Name1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea
PubChem CID87136359
Molecular FormulaC31H48N4O4S
Molecular Weight572.82 g/mol
Exact Mass572.34
IUPAC Name1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NCC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C31H48N4O4S/c1-22-20-28(39-7)23(2)24(3)30(22)40(37,38)35(6)19-11-18-32-31(36)33-21-25-14-16-27(17-15-25)29(34(4)5)26-12-9-8-10-13-26/h8-10,12-13,20,25,27,29H,11,14-19,21H2,1-7H3,(H2,32,33,36)
InChIKeyYBSAJOCEQGVYLG-UHFFFAOYSA-N
XLogP5.04
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.82
LogP ≤ 55.04
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]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
The IUPAC name of 1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea (CID 87136359) is 1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea.
What is the SMILES notation for 1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
The canonical SMILES for 1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea is COc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NCC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C.
What is the InChIKey of 1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
The InChIKey is YBSAJOCEQGVYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O4S/c1-22-20-28(39-7)23(2)24(3)30(22)40(37,38)35(6)19-11-18-32-31(36)33-21-25-14-16-27(17-15-25)29(34(4)5)26-12-9-8-10-13-26/h8-10,12-13,20,25,27,29H,11,14-19,21H2,1-7H3,(H2,32,33,36).
What are the key properties of 1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea?
1-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea has a molecular weight of 572.82 g/mol, XLogP of 5.04, 12 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]methyl]-3-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]urea is sourced from PubChem (CID 87136359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).