N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide

C12H19N3O — CID 81405194

IUPACN-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide
SMILESCNC(=O)CCCN[C@@H](C)c1cccnc1
InChIInChI=1S/C12H19N3O/c1-10(11-5-3-7-14-9-11)15-8-4-6-12(16)13-2/h3,5,7,9-10,15H,4,6,8H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeyHFFSBNDRMWUMFL-JTQLQIEISA-N
MW221.30 g/mol
LogP1.26
Rot. Bonds6

About N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide

N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide (PubChem CID 81405194) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide.

Molecular Properties

Compound NameN-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide
PubChem CID81405194
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide
SMILESCNC(=O)CCCN[C@@H](C)c1cccnc1
InChIInChI=1S/C12H19N3O/c1-10(11-5-3-7-14-9-11)15-8-4-6-12(16)13-2/h3,5,7,9-10,15H,4,6,8H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeyHFFSBNDRMWUMFL-JTQLQIEISA-N
XLogP1.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-pyridin-3-ylethylamino)pentanamide
CID 103529775
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
6-(1-pyridin-3-ylethylamino)hexan-1-ol
CID 115906807
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
N-[(1R)-1-pyridin-3-ylethyl]heptan-1-amine
CID 81407138
N-[(1S)-1-pyridin-3-ylethyl]nonan-1-amine
CID 81404154
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
CID 81404677
N-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404603
3-methoxy-N-[(1S)-1-pyridin-3-ylethyl]propan-1-amine
CID 28673557
(E)-N-(1-pyridin-3-ylethyl)pent-3-en-1-amine
CID 115890113

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide?
The IUPAC name of N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide (CID 81405194) is N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide.
What is the SMILES notation for N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide?
The canonical SMILES for N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide is CNC(=O)CCCN[C@@H](C)c1cccnc1.
What is the InChIKey of N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide?
The InChIKey is HFFSBNDRMWUMFL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O/c1-10(11-5-3-7-14-9-11)15-8-4-6-12(16)13-2/h3,5,7,9-10,15H,4,6,8H2,1-2H3,(H,13,16)/t10-/m0/s1.
What are the key properties of N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide?
N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide has a molecular weight of 221.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide is sourced from PubChem (CID 81405194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).