4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide

C29H44N4O4S — CID 25106534

IUPAC4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)N2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C29H44N4O4S/c1-21-20-26(37-7)22(2)23(3)28(21)38(35,36)32(6)17-11-16-30-29(34)33-18-14-25(15-19-33)27(31(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25,27H,11,14-19H2,1-7H3,(H,30,34)
InChIKeyKVKZEMPTAQWVAS-UHFFFAOYSA-N
MW544.76 g/mol
LogP4.36
Rot. Bonds10

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

4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide (PubChem CID 25106534) has the molecular formula C29H44N4O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide
PubChem CID25106534
Molecular FormulaC29H44N4O4S
Molecular Weight544.76 g/mol
Exact Mass544.31
IUPAC Name4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)N2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C29H44N4O4S/c1-21-20-26(37-7)22(2)23(3)28(21)38(35,36)32(6)17-11-16-30-29(34)33-18-14-25(15-19-33)27(31(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25,27H,11,14-19H2,1-7H3,(H,30,34)
InChIKeyKVKZEMPTAQWVAS-UHFFFAOYSA-N
XLogP4.36
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.76
LogP ≤ 54.36
H-Bond Donors ≤ 51
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 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide?
The IUPAC name of 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide (CID 25106534) is 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)N2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C.
What is the InChIKey of 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide?
The InChIKey is KVKZEMPTAQWVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O4S/c1-21-20-26(37-7)22(2)23(3)28(21)38(35,36)32(6)17-11-16-30-29(34)33-18-14-25(15-19-33)27(31(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25,27H,11,14-19H2,1-7H3,(H,30,34).
What are the key properties of 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide?
4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide has a molecular weight of 544.76 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 25106534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).