N'-octan-3-ylbutanediamide

C12H24N2O2 — CID 82041118

IUPACN'-octan-3-ylbutanediamide
SMILESCCCCCC(CC)NC(=O)CCC(N)=O
InChIInChI=1S/C12H24N2O2/c1-3-5-6-7-10(4-2)14-12(16)9-8-11(13)15/h10H,3-9H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyJKVINHGBGVNGGX-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.73
Rot. Bonds9

About N'-octan-3-ylbutanediamide

N'-octan-3-ylbutanediamide (PubChem CID 82041118) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N'-octan-3-ylbutanediamide.

Molecular Properties

Compound NameN'-octan-3-ylbutanediamide
PubChem CID82041118
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC NameN'-octan-3-ylbutanediamide
SMILESCCCCCC(CC)NC(=O)CCC(N)=O
InChIInChI=1S/C12H24N2O2/c1-3-5-6-7-10(4-2)14-12(16)9-8-11(13)15/h10H,3-9H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyJKVINHGBGVNGGX-UHFFFAOYSA-N
XLogP1.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.73
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-decylbutanamide
CID 3614377
Propanamide, N,N'-1,6-hexanediylbis-
CID 2847505
N-[6-(butanoylamino)hexyl]butanamide
CID 5133798
6-Acetamidotridecane
CID 11770595
N-[9-(propanoylamino)nonyl]propanamide
CID 4163388
2,4-diamino-N-dodecylbutanamide
CID 10779524
N-(10-Amino-decyl)-acetamide
CID 4194799
N-dodecylpropanamide
CID 4351011
Acetamide, N-(8-aminooctyl)-
CID 4420356
(2S)-2,4-diamino-N-tetradecylbutanamide
CID 127038932
N-(Octan-2-yl)acetamide
CID 529463
N-(7-acetamidoheptyl)acetamide
CID 340007

Frequently Asked Questions

What is the IUPAC name of N'-octan-3-ylbutanediamide?
The IUPAC name of N'-octan-3-ylbutanediamide (CID 82041118) is N'-octan-3-ylbutanediamide.
What is the SMILES notation for N'-octan-3-ylbutanediamide?
The canonical SMILES for N'-octan-3-ylbutanediamide is CCCCCC(CC)NC(=O)CCC(N)=O.
What is the InChIKey of N'-octan-3-ylbutanediamide?
The InChIKey is JKVINHGBGVNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-5-6-7-10(4-2)14-12(16)9-8-11(13)15/h10H,3-9H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of N'-octan-3-ylbutanediamide?
N'-octan-3-ylbutanediamide has a molecular weight of 228.34 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-octan-3-ylbutanediamide is sourced from PubChem (CID 82041118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).