(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one

C18H25NO — CID 6382731

IUPAC(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one
SMILESCCCCN/C(=C\C(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C18H25NO/c1-4-5-13-19-18(15(2)3)14-17(20)12-11-16-9-7-6-8-10-16/h6-12,14-15,19H,4-5,13H2,1-3H3/b12-11+,18-14-
InChIKeyNCYBVLRJLPZAAK-RWVXMSMHSA-N
MW271.40 g/mol
LogP4.20
Rot. Bonds8

About (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one

(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one (PubChem CID 6382731) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one
PubChem CID6382731
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one
SMILESCCCCN/C(=C\C(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C18H25NO/c1-4-5-13-19-18(15(2)3)14-17(20)12-11-16-9-7-6-8-10-16/h6-12,14-15,19H,4-5,13H2,1-3H3/b12-11+,18-14-
InChIKeyNCYBVLRJLPZAAK-RWVXMSMHSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one?
The IUPAC name of (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one (CID 6382731) is (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one.
What is the SMILES notation for (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one?
The canonical SMILES for (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one is CCCCN/C(=C\C(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one?
The InChIKey is NCYBVLRJLPZAAK-RWVXMSMHSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-5-13-19-18(15(2)3)14-17(20)12-11-16-9-7-6-8-10-16/h6-12,14-15,19H,4-5,13H2,1-3H3/b12-11+,18-14-.
What are the key properties of (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one?
(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one has a molecular weight of 271.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one is sourced from PubChem (CID 6382731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).