N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one

C30H57ClN4O4 — CID 162028557

IUPACN-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)C.C=CC(=O)NC(C)(C)C.CC(C)(C)NC(=O)CCl.CN(C)C/C=C/C(=O)NC(C)(C)C
InChIInChI=1S/C10H20N2O.C7H13NO.C7H12O.C6H12ClNO/c1-10(2,3)11-9(13)7-6-8-12(4)5;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4;1-6(2,3)8-5(9)4-7/h6-7H,8H2,1-5H3,(H,11,13);5H,1H2,2-4H3,(H,8,9);5H,1H2,2-4H3;4H2,1-3H3,(H,8,9)/b7-6+;;;
InChIKeyYVSFORYUCHLMKP-ZMVRRDJGSA-N
MW573.26 g/mol
LogP5.03
Rot. Bonds6

About N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one

N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one (PubChem CID 162028557) has the molecular formula C30H57ClN4O4 and a molecular weight of 573.26 g/mol. Its IUPAC name is N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound NameN-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one
PubChem CID162028557
Molecular FormulaC30H57ClN4O4
Molecular Weight573.26 g/mol
Exact Mass572.41
IUPAC NameN-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)C.C=CC(=O)NC(C)(C)C.CC(C)(C)NC(=O)CCl.CN(C)C/C=C/C(=O)NC(C)(C)C
InChIInChI=1S/C10H20N2O.C7H13NO.C7H12O.C6H12ClNO/c1-10(2,3)11-9(13)7-6-8-12(4)5;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4;1-6(2,3)8-5(9)4-7/h6-7H,8H2,1-5H3,(H,11,13);5H,1H2,2-4H3,(H,8,9);5H,1H2,2-4H3;4H2,1-3H3,(H,8,9)/b7-6+;;;
InChIKeyYVSFORYUCHLMKP-ZMVRRDJGSA-N
XLogP5.03
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.26
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one?
The IUPAC name of N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one (CID 162028557) is N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one?
The canonical SMILES for N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one is C=CC(=O)C(C)(C)C.C=CC(=O)NC(C)(C)C.CC(C)(C)NC(=O)CCl.CN(C)C/C=C/C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one?
The InChIKey is YVSFORYUCHLMKP-ZMVRRDJGSA-N. The full InChI is InChI=1S/C10H20N2O.C7H13NO.C7H12O.C6H12ClNO/c1-10(2,3)11-9(13)7-6-8-12(4)5;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4;1-6(2,3)8-5(9)4-7/h6-7H,8H2,1-5H3,(H,11,13);5H,1H2,2-4H3,(H,8,9);5H,1H2,2-4H3;4H2,1-3H3,(H,8,9)/b7-6+;;;.
What are the key properties of N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one?
N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one has a molecular weight of 573.26 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 162028557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).