(E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one

C18H25NO — CID 130343870

IUPAC(E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one
SMILESC=C(CC(C)(C)C)N(/C=C/C(C)=O)Cc1ccccc1
InChIInChI=1S/C18H25NO/c1-15(13-18(3,4)5)19(12-11-16(2)20)14-17-9-7-6-8-10-17/h6-12H,1,13-14H2,2-5H3/b12-11+
InChIKeyZOOHNAHYLLBUAI-VAWYXSNFSA-N
MW271.40 g/mol
LogP4.54
Rot. Bonds6

About (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one

(E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one (PubChem CID 130343870) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one
PubChem CID130343870
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one
SMILESC=C(CC(C)(C)C)N(/C=C/C(C)=O)Cc1ccccc1
InChIInChI=1S/C18H25NO/c1-15(13-18(3,4)5)19(12-11-16(2)20)14-17-9-7-6-8-10-17/h6-12H,1,13-14H2,2-5H3/b12-11+
InChIKeyZOOHNAHYLLBUAI-VAWYXSNFSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one
CID 135043163
N-[(Z)-3-oxobut-1-enyl]-N-(4-phenylbutyl)acetamide
CID 145371511
N-benzyl-N-[(Z)-prop-1-enyl]acetamide
CID 68566363
N-benzyl-N-[(1Z)-3-methyl-1-phenylbuta-1,3-dien-2-yl]acetamide
CID 89172718
N-benzyl-2,2-dimethyl-N-(2-methylprop-2-enoyl)propanamide
CID 135086054
benzyl(ethenyl)carbamic acid
CID 22377754
N-benzyl-N-[(E)-but-1-enyl]acetamide
CID 13494620
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
N-benzyl-N-ethenylpropanamide
CID 11469541
N-benzyl-2-methyl-N-prop-1-en-2-ylprop-2-enamide
CID 53235919
1-benzyl-1,3-dimethyl-3-prop-1-en-2-ylurea
CID 70519358

Frequently Asked Questions

What is the IUPAC name of (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one?
The IUPAC name of (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one (CID 130343870) is (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one.
What is the SMILES notation for (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one?
The canonical SMILES for (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one is C=C(CC(C)(C)C)N(/C=C/C(C)=O)Cc1ccccc1.
What is the InChIKey of (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one?
The InChIKey is ZOOHNAHYLLBUAI-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H25NO/c1-15(13-18(3,4)5)19(12-11-16(2)20)14-17-9-7-6-8-10-17/h6-12H,1,13-14H2,2-5H3/b12-11+.
What are the key properties of (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one?
(E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one has a molecular weight of 271.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[benzyl(4,4-dimethylpent-1-en-2-yl)amino]but-3-en-2-one is sourced from PubChem (CID 130343870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).