4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione

C18H19NO3 — CID 175740465

IUPAC4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(C(=O)C=C)(C(=O)C=C)N(C)Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-5-15(20)18(16(21)6-2,17(22)7-3)19(4)13-14-11-9-8-10-12-14/h5-12H,1-3,13H2,4H3
InChIKeyOLGGVQSZEJABIM-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.12
Rot. Bonds9

About 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione

4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione (PubChem CID 175740465) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
PubChem CID175740465
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(C(=O)C=C)(C(=O)C=C)N(C)Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-5-15(20)18(16(21)6-2,17(22)7-3)19(4)13-14-11-9-8-10-12-14/h5-12H,1-3,13H2,4H3
InChIKeyOLGGVQSZEJABIM-UHFFFAOYSA-N
XLogP2.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-phenylmethanamine;prop-2-enamide
CID 174647778
benzyl(ethenyl)carbamic acid
CID 22377754
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea
CID 108911461
N-benzyl-N-methoxyprop-2-enamide
CID 86239438
2-[benzyl(methyl)amino]but-3-enoic acid
CID 130492243
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-benzyl-1,1,1-trifluoro-N-methylmethanamine
CID 5167579
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
N-benzyl-N-ethenylpropanamide
CID 11469541
1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethylurea
CID 108911414
N-benzyl-N-methylbut-3-en-1-amine
CID 10702410

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione (CID 175740465) is 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione is C=CC(=O)C(C(=O)C=C)(C(=O)C=C)N(C)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The InChIKey is OLGGVQSZEJABIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-5-15(20)18(16(21)6-2,17(22)7-3)19(4)13-14-11-9-8-10-12-14/h5-12H,1-3,13H2,4H3.
What are the key properties of 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione has a molecular weight of 297.35 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 175740465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).