4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate

C13H24N2O3 — CID 118143811

IUPAC4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-11(2)13(18)14-8-6-10-15(3,4)9-5-7-12(16)17/h1,5-10H2,2-4H3,(H-,14,16,17,18)
InChIKeyTWVNMLBBZVLMKF-UHFFFAOYSA-N
MW256.35 g/mol
LogP-0.32
Rot. Bonds9

About 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate

4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate (PubChem CID 118143811) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
PubChem CID118143811
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-11(2)13(18)14-8-6-10-15(3,4)9-5-7-12(16)17/h1,5-10H2,2-4H3,(H-,14,16,17,18)
InChIKeyTWVNMLBBZVLMKF-UHFFFAOYSA-N
XLogP-0.32
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Propenamide, N-[3-(dibutylamino)propyl]-2-methyl-
CID 10445042
N-(Carboxymethyl)-N,N-dimethyl-3-[(methacryloyl)amino]-1-propanaminium, inner salt
CID 11368171
3-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
CID 12851417
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
5-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]pentanoate
CID 57539281
Butyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 57713506
2-Amino-4-(2-methylprop-2-enoylamino)butanoic acid
CID 58271802
N-[3-[butyl(propanoyl)amino]propyl]-2-methylprop-2-enamide
CID 60132992
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;pyrrolidin-2-one
CID 66823176
3-[(Dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
CID 87363354
N-[3-[3-acetamidopropyl(methyl)amino]propyl]-2-methylprop-2-enamide
CID 87413302

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate (CID 118143811) is 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate is C=C(C)C(=O)NCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
The InChIKey is TWVNMLBBZVLMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-11(2)13(18)14-8-6-10-15(3,4)9-5-7-12(16)17/h1,5-10H2,2-4H3,(H-,14,16,17,18).
What are the key properties of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate has a molecular weight of 256.35 g/mol, XLogP of -0.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate is sourced from PubChem (CID 118143811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).