(E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide

C9H14N2O — CID 138987631

IUPAC(E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H14N2O/c1-4-7-10-9(12)6-5-8-11(2)3/h1,5-6H,7-8H2,2-3H3,(H,10,12)/b6-5+
InChIKeyIDHOTCYSPRIDDZ-AATRIKPKSA-N
MW166.22 g/mol
LogP-0.15
Rot. Bonds4

About (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide

(E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide (PubChem CID 138987631) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide
PubChem CID138987631
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H14N2O/c1-4-7-10-9(12)6-5-8-11(2)3/h1,5-6H,7-8H2,2-3H3,(H,10,12)/b6-5+
InChIKeyIDHOTCYSPRIDDZ-AATRIKPKSA-N
XLogP-0.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide (CID 138987631) is (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide is C#CCNC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide?
The InChIKey is IDHOTCYSPRIDDZ-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-7-10-9(12)6-5-8-11(2)3/h1,5-6H,7-8H2,2-3H3,(H,10,12)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide?
(E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide has a molecular weight of 166.22 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-prop-2-ynylbut-2-enamide is sourced from PubChem (CID 138987631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).