N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide

C24H24N2O2 — CID 142928444

IUPACN-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide
SMILESC=C/C=C(/NC(=O)c1ccc(/C=C(/C)C(=O)C2=CC=CCC=C2)cc1)C(=C)N
InChIInChI=1S/C24H24N2O2/c1-4-9-22(18(3)25)26-24(28)21-14-12-19(13-15-21)16-17(2)23(27)20-10-7-5-6-8-11-20/h4-5,7-16H,1,3,6,25H2,2H3,(H,26,28)/b17-16-,22-9+
InChIKeyRWMASQNXKOALMQ-CQWSTTSNSA-N
MW372.47 g/mol
LogP4.37
Rot. Bonds7

About N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide

N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide (PubChem CID 142928444) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide
PubChem CID142928444
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC NameN-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide
SMILESC=C/C=C(/NC(=O)c1ccc(/C=C(/C)C(=O)C2=CC=CCC=C2)cc1)C(=C)N
InChIInChI=1S/C24H24N2O2/c1-4-9-22(18(3)25)26-24(28)21-14-12-19(13-15-21)16-17(2)23(27)20-10-7-5-6-8-11-20/h4-5,7-16H,1,3,6,25H2,2H3,(H,26,28)/b17-16-,22-9+
InChIKeyRWMASQNXKOALMQ-CQWSTTSNSA-N
XLogP4.37
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]acetamide;ethane
CID 143930163
2-benzamidopenta-2,4-dienoic acid
CID 87146493
prop-2-enyl 2-benzamido-3-(4-hydroxyphenyl)prop-2-enoate
CID 2836676
(2Z)-1-(4-hydroxyphenyl)-2-(methylamino)penta-2,4-dien-1-one
CID 143822063
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1365829
(Z)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoate
CID 2279163
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
ethyl (Z)-3-[4-(diethylamino)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 18528134
(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 6014545
N-[(E)-3-(dimethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6244466
N-(4-ethenylbenzoyl)-2-methoxybenzamide
CID 139609261

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide (CID 142928444) is N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide is C=C/C=C(/NC(=O)c1ccc(/C=C(/C)C(=O)C2=CC=CCC=C2)cc1)C(=C)N.
What is the InChIKey of N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide?
The InChIKey is RWMASQNXKOALMQ-CQWSTTSNSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-4-9-22(18(3)25)26-24(28)21-14-12-19(13-15-21)16-17(2)23(27)20-10-7-5-6-8-11-20/h4-5,7-16H,1,3,6,25H2,2H3,(H,26,28)/b17-16-,22-9+.
What are the key properties of N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide?
N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide has a molecular weight of 372.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 142928444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).