2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide

C13H27N3O — CID 120829070

IUPAC2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide
SMILESCNC(C)CNC(=O)C(C)N1CCCCCC1
InChIInChI=1S/C13H27N3O/c1-11(14-3)10-15-13(17)12(2)16-8-6-4-5-7-9-16/h11-12,14H,4-10H2,1-3H3,(H,15,17)
InChIKeyNDGSHZUQJFBBIF-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.98
Rot. Bonds5

About 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide

2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide (PubChem CID 120829070) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide
PubChem CID120829070
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide
SMILESCNC(C)CNC(=O)C(C)N1CCCCCC1
InChIInChI=1S/C13H27N3O/c1-11(14-3)10-15-13(17)12(2)16-8-6-4-5-7-9-16/h11-12,14H,4-10H2,1-3H3,(H,15,17)
InChIKeyNDGSHZUQJFBBIF-UHFFFAOYSA-N
XLogP0.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-N-(4-hydroxy-2-methylpentyl)propanamide
CID 71984047
(2S)-2-(azepan-1-yl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide
CID 129378274
(2S)-2-piperidin-1-yl-N-propylpropanamide
CID 95274593
2-piperidin-1-yl-N-prop-2-ynylpropanamide
CID 130156837
(2R)-2-(azepan-1-yl)-N-[(2R)-2-hydroxy-3-methoxypropyl]propanamide
CID 97236810
N-(2-aminoethyl)-2-(azepan-1-yl)propanamide;dihydrochloride
CID 119382789
N-[2-(methylamino)propyl]pyrrolidine-1-carboxamide
CID 103512851
2-(azepan-1-yl)-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide
CID 111478283
2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride
CID 119505664
N-(2-amino-2-phenylethyl)-2-(azepan-1-yl)propanamide
CID 119527892
N-(2-amino-2-ethylbutyl)-2-(azepan-1-yl)propanamide;dihydrochloride
CID 119640591
(2S)-N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)propanamide
CID 94411156

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide (CID 120829070) is 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide is CNC(C)CNC(=O)C(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide?
The InChIKey is NDGSHZUQJFBBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-11(14-3)10-15-13(17)12(2)16-8-6-4-5-7-9-16/h11-12,14H,4-10H2,1-3H3,(H,15,17).
What are the key properties of 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide?
2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide has a molecular weight of 241.38 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide is sourced from PubChem (CID 120829070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).