N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide

C31H56N2O — CID 139385059

IUPACN-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)c1ccccc1C(N)(CC)CC
InChIInChI=1S/C31H56N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30(34)33-27(4)28-24-22-23-25-29(28)31(32,6-2)7-3/h22-25,27H,5-21,26,32H2,1-4H3,(H,33,34)
InChIKeyPNRLTPSDTAKABR-UHFFFAOYSA-N
MW472.80 g/mol
LogP9.10
Rot. Bonds21

About N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide

N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide (PubChem CID 139385059) has the molecular formula C31H56N2O and a molecular weight of 472.80 g/mol. Its IUPAC name is N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide.

Molecular Properties

Compound NameN-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide
PubChem CID139385059
Molecular FormulaC31H56N2O
Molecular Weight472.80 g/mol
Exact Mass472.44
IUPAC NameN-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)c1ccccc1C(N)(CC)CC
InChIInChI=1S/C31H56N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30(34)33-27(4)28-24-22-23-25-29(28)31(32,6-2)7-3/h22-25,27H,5-21,26,32H2,1-4H3,(H,33,34)
InChIKeyPNRLTPSDTAKABR-UHFFFAOYSA-N
XLogP9.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]heptanamide
CID 57313827
N-(1-naphthalen-1-ylethyl)tetradecanamide
CID 86181225
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide
CID 175384942
6-amino-N-[1-(2-chlorophenyl)ethyl]hexanamide
CID 51041452
7-amino-N-[(1S)-1-(2-bromophenyl)ethyl]heptanamide
CID 81396989
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
N-[1-(2,3-difluorophenyl)ethyl]pentanamide
CID 141128931
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide?
The IUPAC name of N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide (CID 139385059) is N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide.
What is the SMILES notation for N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide?
The canonical SMILES for N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(C)c1ccccc1C(N)(CC)CC.
What is the InChIKey of N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide?
The InChIKey is PNRLTPSDTAKABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30(34)33-27(4)28-24-22-23-25-29(28)31(32,6-2)7-3/h22-25,27H,5-21,26,32H2,1-4H3,(H,33,34).
What are the key properties of N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide?
N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide has a molecular weight of 472.80 g/mol, XLogP of 9.10, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide is sourced from PubChem (CID 139385059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).