N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide

C13H25N3O2 — CID 64564235

IUPACN-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1CCCCCN1
InChIInChI=1S/C13H25N3O2/c1-10(2)12(17)15-8-9-16-13(18)11-6-4-3-5-7-14-11/h10-11,14H,3-9H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyLWNNIDJJXBRRJH-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.41
Rot. Bonds5

About N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide

N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide (PubChem CID 64564235) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide
PubChem CID64564235
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC NameN-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1CCCCCN1
InChIInChI=1S/C13H25N3O2/c1-10(2)12(17)15-8-9-16-13(18)11-6-4-3-5-7-14-11/h10-11,14H,3-9H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyLWNNIDJJXBRRJH-UHFFFAOYSA-N
XLogP0.41
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(2-methylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 61249248
(2R)-N-(3-hydroxybutyl)piperidine-2-carboxamide
CID 103808747
N-[2-(dimethylcarbamoylamino)ethyl]azepane-2-carboxamide
CID 83110160
N-[2-(methanesulfonamido)ethyl]azepane-2-carboxamide
CID 64564371
N-[2-(dimethylcarbamoylamino)ethyl]piperidine-2-carboxamide
CID 83110133
N-[2-[methyl(propan-2-yl)amino]ethyl]piperidine-2-carboxamide
CID 62641689
(2R)-N-(7-methyloctyl)piperidine-2-carboxamide
CID 103807890
(2S)-N-(3-methylsulfanylbutyl)piperidine-2-carboxamide
CID 103810225
N-(2-methoxypropyl)azepane-2-carboxamide
CID 102694927
(2S)-N-(3-hydroxypentyl)piperidine-2-carboxamide
CID 103810229
N-(2-cyclopropylpropyl)azocane-2-carboxamide
CID 114240217
3-(azepane-2-carbonylamino)-2-methylpropanoic acid
CID 64569148

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide?
The IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide (CID 64564235) is N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide?
The canonical SMILES for N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide is CC(C)C(=O)NCCNC(=O)C1CCCCCN1.
What is the InChIKey of N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide?
The InChIKey is LWNNIDJJXBRRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-10(2)12(17)15-8-9-16-13(18)11-6-4-3-5-7-14-11/h10-11,14H,3-9H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide?
N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide has a molecular weight of 255.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide is sourced from PubChem (CID 64564235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).