(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide

C22H42N4O3 — CID 163774916

IUPAC(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)C.C=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H18N2O.C7H13NO.C6H11NO/c1-8(2)10-9(12)6-5-7-11(3)4;1-5(2)7(9)8-6(3)4;1-4-6(8)7-5(2)3/h5-6,8H,7H2,1-4H3,(H,10,12);6H,1H2,2-4H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8)/b6-5+;;
InChIKeyMJOMQTGSZGBFQN-TXOOBNKBSA-N
MW410.60 g/mol
LogP2.41
Rot. Bonds8

About (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide

(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide (PubChem CID 163774916) has the molecular formula C22H42N4O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
PubChem CID163774916
Molecular FormulaC22H42N4O3
Molecular Weight410.60 g/mol
Exact Mass410.33
IUPAC Name(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)C.C=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H18N2O.C7H13NO.C6H11NO/c1-8(2)10-9(12)6-5-7-11(3)4;1-5(2)7(9)8-6(3)4;1-4-6(8)7-5(2)3/h5-6,8H,7H2,1-4H3,(H,10,12);6H,1H2,2-4H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8)/b6-5+;;
InChIKeyMJOMQTGSZGBFQN-TXOOBNKBSA-N
XLogP2.41
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide
CID 11666725
2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide
CID 73047750
2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
CID 87926298
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-2-enamide
CID 159721978
(E)-N,N'-di(butan-2-yl)but-2-enediamide
CID 6147663
3-methyl-N-[1-[methyl(3-methylbut-2-enoyl)amino]propan-2-yl]but-2-enamide
CID 71854255
(E)-2-methyl-N-propan-2-ylbut-2-enamide
CID 15154115
2-methyl-N-propan-2-ylprop-2-enamide;2-methylprop-2-enamide
CID 17937528
N,2-dimethylprop-2-enamide;N-propan-2-ylprop-2-enamide
CID 18678970
N,2-dimethylprop-2-enamide;N-ethylprop-2-enamide
CID 18984068
[2,2-Dimethyl-3-(prop-2-enoylamino)propyl]-[1-[[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-dimethylazaniumyl]propan-2-yl]-dimethylazanium
CID 20275446
N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;N-[1-(dimethylamino)propyl]prop-2-enamide
CID 21281593

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide (CID 163774916) is (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide is C=C(C)C(=O)NC(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;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide?
The InChIKey is MJOMQTGSZGBFQN-TXOOBNKBSA-N. The full InChI is InChI=1S/C9H18N2O.C7H13NO.C6H11NO/c1-8(2)10-9(12)6-5-7-11(3)4;1-5(2)7(9)8-6(3)4;1-4-6(8)7-5(2)3/h5-6,8H,7H2,1-4H3,(H,10,12);6H,1H2,2-4H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8)/b6-5+;;.
What are the key properties of (E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide?
(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide has a molecular weight of 410.60 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 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;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 163774916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).