1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone

C14H23N3O — CID 144740180

IUPAC1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone
SMILESC=C(N)/C=C(\NC)C1CCN(C(=O)CC2CC2)C1
InChIInChI=1S/C14H23N3O/c1-10(15)7-13(16-2)12-5-6-17(9-12)14(18)8-11-3-4-11/h7,11-12,16H,1,3-6,8-9,15H2,2H3/b13-7-
InChIKeyWGIDHDFYFGQESJ-QPEQYQDCSA-N
MW249.36 g/mol
LogP1.21
Rot. Bonds5

About 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone

1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone (PubChem CID 144740180) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone
PubChem CID144740180
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone
SMILESC=C(N)/C=C(\NC)C1CCN(C(=O)CC2CC2)C1
InChIInChI=1S/C14H23N3O/c1-10(15)7-13(16-2)12-5-6-17(9-12)14(18)8-11-3-4-11/h7,11-12,16H,1,3-6,8-9,15H2,2H3/b13-7-
InChIKeyWGIDHDFYFGQESJ-QPEQYQDCSA-N
XLogP1.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one
CID 19803802
4-(1-Aminoethyl)-1-(3-ethenylhepta-3,5-dien-2-yl)pyrrolidin-2-one
CID 123975164
5-cyclopropyl-N-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-6-oxo-1H-pyridine-2-carboxamide
CID 130365315
5-cyclopropyl-N-[(3R,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 130365316
N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide
CID 130372899
5-cyclopropyl-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 130380640
5-[(E)-2,3-dimethyl-5-(methylamino)pent-1-enyl]-4-ethyl-1,3-dihydropyrrol-2-one
CID 143782089
1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane
CID 144740202
5-cyclopropyl-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxamide;molecular hydrogen
CID 145040163
(3S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one
CID 162729092
(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one
CID 162729093
(3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one
CID 162729099

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone (CID 144740180) is 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone is C=C(N)/C=C(\NC)C1CCN(C(=O)CC2CC2)C1.
What is the InChIKey of 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone?
The InChIKey is WGIDHDFYFGQESJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(15)7-13(16-2)12-5-6-17(9-12)14(18)8-11-3-4-11/h7,11-12,16H,1,3-6,8-9,15H2,2H3/b13-7-.
What are the key properties of 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone?
1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone has a molecular weight of 249.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 144740180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).