N-heptan-2-yl-N-hexylbutanamide

C17H35NO — CID 89281566

IUPACN-heptan-2-yl-N-hexylbutanamide
SMILESCCCCCCN(C(=O)CCC)C(C)CCCCC
InChIInChI=1S/C17H35NO/c1-5-8-10-12-15-18(17(19)13-7-3)16(4)14-11-9-6-2/h16H,5-15H2,1-4H3
InChIKeyFXRQARDVTWLBQY-UHFFFAOYSA-N
MW269.47 g/mol
LogP5.16
Rot. Bonds12

About N-heptan-2-yl-N-hexylbutanamide

N-heptan-2-yl-N-hexylbutanamide (PubChem CID 89281566) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is N-heptan-2-yl-N-hexylbutanamide.

Molecular Properties

Compound NameN-heptan-2-yl-N-hexylbutanamide
PubChem CID89281566
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC NameN-heptan-2-yl-N-hexylbutanamide
SMILESCCCCCCN(C(=O)CCC)C(C)CCCCC
InChIInChI=1S/C17H35NO/c1-5-8-10-12-15-18(17(19)13-7-3)16(4)14-11-9-6-2/h16H,5-15H2,1-4H3
InChIKeyFXRQARDVTWLBQY-UHFFFAOYSA-N
XLogP5.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide
CID 6149819
N-ethyl-N-octylbutanamide
CID 138793187
N-(3-aminopropyl)-N-propan-2-ylbutanamide
CID 43136655
N-(3-bromopropyl)-N-propan-2-ylbutanamide
CID 80662184
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
N-(5-hydroxyhexyl)-N-methyloctanamide
CID 143646438
N-butanoyl-2-ethylnonanehydrazide
CID 175590843
5-[butan-2-yl(butyl)amino]-5-oxopentanoic acid
CID 60662142
5-[di(tridecyl)amino]hexanoic acid
CID 101314493
N-(3,6-diethyl-3,6-dimethyloctan-4-yl)-N-pentylbutanamide
CID 89163872

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-N-hexylbutanamide?
The IUPAC name of N-heptan-2-yl-N-hexylbutanamide (CID 89281566) is N-heptan-2-yl-N-hexylbutanamide.
What is the SMILES notation for N-heptan-2-yl-N-hexylbutanamide?
The canonical SMILES for N-heptan-2-yl-N-hexylbutanamide is CCCCCCN(C(=O)CCC)C(C)CCCCC.
What is the InChIKey of N-heptan-2-yl-N-hexylbutanamide?
The InChIKey is FXRQARDVTWLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO/c1-5-8-10-12-15-18(17(19)13-7-3)16(4)14-11-9-6-2/h16H,5-15H2,1-4H3.
What are the key properties of N-heptan-2-yl-N-hexylbutanamide?
N-heptan-2-yl-N-hexylbutanamide has a molecular weight of 269.47 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-N-hexylbutanamide is sourced from PubChem (CID 89281566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).