N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide

C12H22N2O — CID 139017826

IUPACN-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCN(C(C)CC)C1
InChIInChI=1S/C12H22N2O/c1-4-10(3)14-7-6-11(9-14)8-13-12(15)5-2/h5,10-11H,2,4,6-9H2,1,3H3,(H,13,15)
InChIKeyLOMLOACRKZIDCF-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.41
Rot. Bonds5

About N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide

N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide (PubChem CID 139017826) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide
PubChem CID139017826
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCN(C(C)CC)C1
InChIInChI=1S/C12H22N2O/c1-4-10(3)14-7-6-11(9-14)8-13-12(15)5-2/h5,10-11H,2,4,6-9H2,1,3H3,(H,13,15)
InChIKeyLOMLOACRKZIDCF-UHFFFAOYSA-N
XLogP1.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide 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

N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 167842346
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-sulfanylpropanamide
CID 107027490
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]azepane-1-carboxamide
CID 115596093
2-(cyclopentylamino)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]acetamide
CID 61209304
2-[(2-methylpropan-2-yl)oxy]-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]acetamide
CID 112605266
3-methylsulfonyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanamide
CID 131890705
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-prop-2-enylpropanamide
CID 63267346
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958144
N-methyl-1-(1-pentan-2-ylpyrrolidin-3-yl)methanamine
CID 62511893
2-ethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 79815179
N-[(4-hydroxycyclohexyl)methyl]prop-2-enamide
CID 106124120
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pentan-3-amine
CID 61208503

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide (CID 139017826) is N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide is C=CC(=O)NCC1CCN(C(C)CC)C1.
What is the InChIKey of N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide?
The InChIKey is LOMLOACRKZIDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-10(3)14-7-6-11(9-14)8-13-12(15)5-2/h5,10-11H,2,4,6-9H2,1,3H3,(H,13,15).
What are the key properties of N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide?
N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide has a molecular weight of 210.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 139017826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).