N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide

C35H70N2O2 — CID 176570658

IUPACN-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCC(C)=O)CCC(C)CN(C)C(=O)CC
InChIInChI=1S/C35H70N2O2/c1-6-8-9-10-11-12-13-16-19-22-25-29-37(31-28-33(3)32-36(5)35(39)7-2)30-26-23-20-17-14-15-18-21-24-27-34(4)38/h33H,6-32H2,1-5H3
InChIKeyXKGPSEOPWKRAGL-UHFFFAOYSA-N
MW550.96 g/mol
LogP9.98
Rot. Bonds30

About N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide

N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide (PubChem CID 176570658) has the molecular formula C35H70N2O2 and a molecular weight of 550.96 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide
PubChem CID176570658
Molecular FormulaC35H70N2O2
Molecular Weight550.96 g/mol
Exact Mass550.54
IUPAC NameN-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCC(C)=O)CCC(C)CN(C)C(=O)CC
InChIInChI=1S/C35H70N2O2/c1-6-8-9-10-11-12-13-16-19-22-25-29-37(31-28-33(3)32-36(5)35(39)7-2)30-26-23-20-17-14-15-18-21-24-27-34(4)38/h33H,6-32H2,1-5H3
InChIKeyXKGPSEOPWKRAGL-UHFFFAOYSA-N
XLogP9.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.96
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 107870512
17-methylpentacosan-2-one
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N-(3-amino-2-methylpropyl)-N-methyldecanamide
CID 65448907
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
sodium;ethane;heptadecan-2-one
CID 167668217
decan-2-one
CID 12741
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
nonatriacontan-2-one
CID 141365496
tricosan-2-one
CID 529806
docosan-2-one
CID 522660

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide?
The IUPAC name of N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide (CID 176570658) is N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide.
What is the SMILES notation for N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide?
The canonical SMILES for N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide is CCCCCCCCCCCCCN(CCCCCCCCCCCC(C)=O)CCC(C)CN(C)C(=O)CC.
What is the InChIKey of N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide?
The InChIKey is XKGPSEOPWKRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2O2/c1-6-8-9-10-11-12-13-16-19-22-25-29-37(31-28-33(3)32-36(5)35(39)7-2)30-26-23-20-17-14-15-18-21-24-27-34(4)38/h33H,6-32H2,1-5H3.
What are the key properties of N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide?
N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide has a molecular weight of 550.96 g/mol, XLogP of 9.98, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-[12-oxotridecyl(tridecyl)amino]butyl]propanamide is sourced from PubChem (CID 176570658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).