(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide

C21H39N3O3 — CID 161111629

IUPAC(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide
SMILESC=CC(=O)C(C)C.C=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H18N2O.C6H11NO.C6H10O/c1-8(2)10-9(12)6-5-7-11(3)4;1-4-6(8)7-5(2)3;1-4-6(7)5(2)3/h5-6,8H,7H2,1-4H3,(H,10,12);4-5H,1H2,2-3H3,(H,7,8);4-5H,1H2,2-3H3/b6-5+;;
InChIKeyUJTOFCOCYZBVQT-TXOOBNKBSA-N
MW381.56 g/mol
LogP2.72
Rot. Bonds8

About (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide

(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide (PubChem CID 161111629) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide
PubChem CID161111629
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide
SMILESC=CC(=O)C(C)C.C=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H18N2O.C6H11NO.C6H10O/c1-8(2)10-9(12)6-5-7-11(3)4;1-4-6(8)7-5(2)3;1-4-6(7)5(2)3/h5-6,8H,7H2,1-4H3,(H,10,12);4-5H,1H2,2-3H3,(H,7,8);4-5H,1H2,2-3H3/b6-5+;;
InChIKeyUJTOFCOCYZBVQT-TXOOBNKBSA-N
XLogP2.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide (CID 161111629) is (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide is C=CC(=O)C(C)C.C=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide?
The InChIKey is UJTOFCOCYZBVQT-TXOOBNKBSA-N. The full InChI is InChI=1S/C9H18N2O.C6H11NO.C6H10O/c1-8(2)10-9(12)6-5-7-11(3)4;1-4-6(8)7-5(2)3;1-4-6(7)5(2)3/h5-6,8H,7H2,1-4H3,(H,10,12);4-5H,1H2,2-3H3,(H,7,8);4-5H,1H2,2-3H3/b6-5+;;.
What are the key properties of (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide?
(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide has a molecular weight of 381.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 161111629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).