3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane

C24H27NO — CID 143811249

IUPAC3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane
SMILESC=C(/C=C\c1ccccc1C)C1=C(N)c2ccccc2C1=O.CCCC
InChIInChI=1S/C20H17NO.C4H10/c1-13-7-3-4-8-15(13)12-11-14(2)18-19(21)16-9-5-6-10-17(16)20(18)22;1-3-4-2/h3-12H,2,21H2,1H3;3-4H2,1-2H3/b12-11-;
InChIKeyHNQBXQCCYRVFJB-AFEZEDKISA-N
MW345.49 g/mol
LogP5.94
Rot. Bonds4

About 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane

3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane (PubChem CID 143811249) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane.

Molecular Properties

Compound Name3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane
PubChem CID143811249
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane
SMILESC=C(/C=C\c1ccccc1C)C1=C(N)c2ccccc2C1=O.CCCC
InChIInChI=1S/C20H17NO.C4H10/c1-13-7-3-4-8-15(13)12-11-14(2)18-19(21)16-9-5-6-10-17(16)20(18)22;1-3-4-2/h3-12H,2,21H2,1H3;3-4H2,1-2H3/b12-11-;
InChIKeyHNQBXQCCYRVFJB-AFEZEDKISA-N
XLogP5.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
CID 143010156
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
CID 59860921
CID 59860921
(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one
CID 102148761
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
CID 60637866
(E)-N-(2-ethylbutyl)-3-(2-methylphenyl)prop-2-enamide
CID 115612706
butyl (Z)-3-methyl-5-(2-methylphenyl)pent-4-enoate
CID 44606891
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane?
The IUPAC name of 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane (CID 143811249) is 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane.
What is the SMILES notation for 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane?
The canonical SMILES for 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane is C=C(/C=C\c1ccccc1C)C1=C(N)c2ccccc2C1=O.CCCC.
What is the InChIKey of 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane?
The InChIKey is HNQBXQCCYRVFJB-AFEZEDKISA-N. The full InChI is InChI=1S/C20H17NO.C4H10/c1-13-7-3-4-8-15(13)12-11-14(2)18-19(21)16-9-5-6-10-17(16)20(18)22;1-3-4-2/h3-12H,2,21H2,1H3;3-4H2,1-2H3/b12-11-;.
What are the key properties of 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane?
3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane has a molecular weight of 345.49 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane is sourced from PubChem (CID 143811249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).