2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

C32H40N4O3 — CID 173143042

IUPAC2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESCNCc1ccc(CCC(=O)N(C)CCOC(=O)N(c2ccccc2-c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C32H40N4O3/c1-33-25-27-17-15-26(16-18-27)19-20-31(37)34(2)23-24-39-32(38)36(35-21-9-4-10-22-35)30-14-8-7-13-29(30)28-11-5-3-6-12-28/h3,5-8,11-18,33H,4,9-10,19-25H2,1-2H3
InChIKeyWFCBVGXLPFFZOR-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.51
Rot. Bonds11

About 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (PubChem CID 173143042) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
PubChem CID173143042
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESCNCc1ccc(CCC(=O)N(C)CCOC(=O)N(c2ccccc2-c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C32H40N4O3/c1-33-25-27-17-15-26(16-18-27)19-20-31(37)34(2)23-24-39-32(38)36(35-21-9-4-10-22-35)30-14-8-7-13-29(30)28-11-5-3-6-12-28/h3,5-8,11-18,33H,4,9-10,19-25H2,1-2H3
InChIKeyWFCBVGXLPFFZOR-UHFFFAOYSA-N
XLogP5.51
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The IUPAC name of 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (CID 173143042) is 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.
What is the SMILES notation for 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The canonical SMILES for 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is CNCc1ccc(CCC(=O)N(C)CCOC(=O)N(c2ccccc2-c2ccccc2)N2CCCCC2)cc1.
What is the InChIKey of 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The InChIKey is WFCBVGXLPFFZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-33-25-27-17-15-26(16-18-27)19-20-31(37)34(2)23-24-39-32(38)36(35-21-9-4-10-22-35)30-14-8-7-13-29(30)28-11-5-3-6-12-28/h3,5-8,11-18,33H,4,9-10,19-25H2,1-2H3.
What are the key properties of 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate has a molecular weight of 528.70 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is sourced from PubChem (CID 173143042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).