acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine

C13H26N4O — CID 142279034

IUPACacetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine
SMILESC#C.CN(C)C/C=C/C(N)=O.CN[C@H]1CCNC1
InChIInChI=1S/C6H12N2O.C5H12N2.C2H2/c1-8(2)5-3-4-6(7)9;1-6-5-2-3-7-4-5;1-2/h3-4H,5H2,1-2H3,(H2,7,9);5-7H,2-4H2,1H3;1-2H/b4-3+;;/t;5-;/m.0./s1
InChIKeyFALXSMKIYYMLTN-ZWFCZDMUSA-N
MW254.38 g/mol
LogP-0.59
Rot. Bonds4

About acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine

acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine (PubChem CID 142279034) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Nameacetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine
PubChem CID142279034
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Nameacetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine
SMILESC#C.CN(C)C/C=C/C(N)=O.CN[C@H]1CCNC1
InChIInChI=1S/C6H12N2O.C5H12N2.C2H2/c1-8(2)5-3-4-6(7)9;1-6-5-2-3-7-4-5;1-2/h3-4H,5H2,1-2H3,(H2,7,9);5-7H,2-4H2,1H3;1-2H/b4-3+;;/t;5-;/m.0./s1
InChIKeyFALXSMKIYYMLTN-ZWFCZDMUSA-N
XLogP-0.59
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine 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

(E)-4-(dimethylamino)-N-[(3S)-piperidin-3-yl]but-2-enamide
CID 163525562
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide
CID 134219753
2,2-dimethylpropanal;N-methylpyrrolidin-3-amine
CID 171505499
acetylene;propane;N-[(3S)-pyrrolidin-3-yl]propanamide
CID 143542096
(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
CID 178119672
(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide
CID 178118725
ethane;2-methylpropanal;N-methylpyrrolidin-3-amine
CID 171505368
2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid
CID 134562618
N-[(3S)-pyrrolidin-3-yl]but-2-enamide
CID 79688217
N-pyrrolidin-3-ylpropanamide
CID 18337238

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine?
The IUPAC name of acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine (CID 142279034) is acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine.
What is the SMILES notation for acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine?
The canonical SMILES for acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine is C#C.CN(C)C/C=C/C(N)=O.CN[C@H]1CCNC1.
What is the InChIKey of acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine?
The InChIKey is FALXSMKIYYMLTN-ZWFCZDMUSA-N. The full InChI is InChI=1S/C6H12N2O.C5H12N2.C2H2/c1-8(2)5-3-4-6(7)9;1-6-5-2-3-7-4-5;1-2/h3-4H,5H2,1-2H3,(H2,7,9);5-7H,2-4H2,1H3;1-2H/b4-3+;;/t;5-;/m.0./s1.
What are the key properties of acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine?
acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine has a molecular weight of 254.38 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 142279034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).