N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane

C38H81N3O4 — CID 171529103

IUPACN-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
SMILESCC.CC.CCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCOCC(C)(C)CN
InChIInChI=1S/C34H69N3O4.2C2H6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)36-25-33(4,5)28-41-29-34(6,7)26-37-31(39)22-23-40-27-32(2,3)24-35;2*1-2/h8-29,35H2,1-7H3,(H,36,38)(H,37,39);2*1-2H3
InChIKeyLQLFHTQZSHAKJY-UHFFFAOYSA-N
MW644.08 g/mol
LogP9.21
Rot. Bonds28

About N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane

N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane (PubChem CID 171529103) has the molecular formula C38H81N3O4 and a molecular weight of 644.08 g/mol. Its IUPAC name is N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane.

Molecular Properties

Compound NameN-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
PubChem CID171529103
Molecular FormulaC38H81N3O4
Molecular Weight644.08 g/mol
Exact Mass643.62
IUPAC NameN-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
SMILESCC.CC.CCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCOCC(C)(C)CN
InChIInChI=1S/C34H69N3O4.2C2H6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)36-25-33(4,5)28-41-29-34(6,7)26-37-31(39)22-23-40-27-32(2,3)24-35;2*1-2/h8-29,35H2,1-7H3,(H,36,38)(H,37,39);2*1-2H3
InChIKeyLQLFHTQZSHAKJY-UHFFFAOYSA-N
XLogP9.21
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.08
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
CID 162756117
N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide
CID 170966316
N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
CID 5147569
N-[3-[3-[[2-[methoxy(methyl)amino]acetyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide
CID 170129030
CID 162756197
CID 162756197
N-[2,2-dimethyl-3-(methylamino)propyl]heptanamide
CID 115271233
bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate
CID 57210877
N-(3-amino-2,2-dimethylpropyl)-4-methoxybutanamide
CID 115365695
N-(5-bromo-2,2-dimethylpentyl)heptanamide
CID 106145537
N-(3-amino-2,2-difluoropropyl)dodecanamide
CID 114383633
N-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-4-methoxy-3,3-dimethylbutanamide
CID 170012588
N-(3-amino-2,2-dimethyl-3-oxopropyl)hexanamide
CID 141198616

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane?
The IUPAC name of N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane (CID 171529103) is N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane.
What is the SMILES notation for N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane?
The canonical SMILES for N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane is CC.CC.CCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCOCC(C)(C)CN.
What is the InChIKey of N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane?
The InChIKey is LQLFHTQZSHAKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69N3O4.2C2H6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)36-25-33(4,5)28-41-29-34(6,7)26-37-31(39)22-23-40-27-32(2,3)24-35;2*1-2/h8-29,35H2,1-7H3,(H,36,38)(H,37,39);2*1-2H3.
What are the key properties of N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane?
N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane has a molecular weight of 644.08 g/mol, XLogP of 9.21, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane is sourced from PubChem (CID 171529103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).