N-(1-aminoethyl)-N-pentan-3-yloctadecanamide

C25H52N2O — CID 174390514

IUPACN-(1-aminoethyl)-N-pentan-3-yloctadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(C)N)C(CC)CC
InChIInChI=1S/C25H52N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)27(23(4)26)24(6-2)7-3/h23-24H,5-22,26H2,1-4H3
InChIKeyFVPHLHWCQOBIRR-UHFFFAOYSA-N
MW396.70 g/mol
LogP7.57
Rot. Bonds20

About N-(1-aminoethyl)-N-pentan-3-yloctadecanamide

N-(1-aminoethyl)-N-pentan-3-yloctadecanamide (PubChem CID 174390514) has the molecular formula C25H52N2O and a molecular weight of 396.70 g/mol. Its IUPAC name is N-(1-aminoethyl)-N-pentan-3-yloctadecanamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-N-pentan-3-yloctadecanamide
PubChem CID174390514
Molecular FormulaC25H52N2O
Molecular Weight396.70 g/mol
Exact Mass396.41
IUPAC NameN-(1-aminoethyl)-N-pentan-3-yloctadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(C)N)C(CC)CC
InChIInChI=1S/C25H52N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)27(23(4)26)24(6-2)7-3/h23-24H,5-22,26H2,1-4H3
InChIKeyFVPHLHWCQOBIRR-UHFFFAOYSA-N
XLogP7.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-N-pentan-3-ylnonanamide
CID 54994470
N-amino-N-hydroxydocosanamide
CID 87686885
(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid
CID 89123917
cobalt;N-hydroxy-N-propan-2-yldecanamide
CID 88603876
ethane;N-methyl-N-propan-2-ylnonanamide
CID 142045586
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
N-decanoyl-N-methyldecanamide
CID 141076390
(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride
CID 89123916
N-methyl-N-pentan-3-ylpentanamide
CID 162142543
4-amino-3-methylheptadecan-5-one
CID 116552832
N,N-bis(2-hydroxypropyl)docosanamide
CID 102118847

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-N-pentan-3-yloctadecanamide?
The IUPAC name of N-(1-aminoethyl)-N-pentan-3-yloctadecanamide (CID 174390514) is N-(1-aminoethyl)-N-pentan-3-yloctadecanamide.
What is the SMILES notation for N-(1-aminoethyl)-N-pentan-3-yloctadecanamide?
The canonical SMILES for N-(1-aminoethyl)-N-pentan-3-yloctadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(C(C)N)C(CC)CC.
What is the InChIKey of N-(1-aminoethyl)-N-pentan-3-yloctadecanamide?
The InChIKey is FVPHLHWCQOBIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)27(23(4)26)24(6-2)7-3/h23-24H,5-22,26H2,1-4H3.
What are the key properties of N-(1-aminoethyl)-N-pentan-3-yloctadecanamide?
N-(1-aminoethyl)-N-pentan-3-yloctadecanamide has a molecular weight of 396.70 g/mol, XLogP of 7.57, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-N-pentan-3-yloctadecanamide is sourced from PubChem (CID 174390514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).