3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide

C26H24Cl2N2O — CID 88964807

IUPAC3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
SMILESC=C/C=C(/c1ccccc1)c1cc(NC(=O)C(CN)c2ccc(Cl)c(Cl)c2)ccc1C
InChIInChI=1S/C26H24Cl2N2O/c1-3-7-21(18-8-5-4-6-9-18)22-15-20(12-10-17(22)2)30-26(31)23(16-29)19-11-13-24(27)25(28)14-19/h3-15,23H,1,16,29H2,2H3,(H,30,31)/b21-7-
InChIKeyQCPXPHNBIHQGJY-YXSASFKJSA-N
MW451.40 g/mol
LogP6.60
Rot. Bonds7

About 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide

3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide (PubChem CID 88964807) has the molecular formula C26H24Cl2N2O and a molecular weight of 451.40 g/mol. Its IUPAC name is 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
PubChem CID88964807
Molecular FormulaC26H24Cl2N2O
Molecular Weight451.40 g/mol
Exact Mass450.13
IUPAC Name3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
SMILESC=C/C=C(/c1ccccc1)c1cc(NC(=O)C(CN)c2ccc(Cl)c(Cl)c2)ccc1C
InChIInChI=1S/C26H24Cl2N2O/c1-3-7-21(18-8-5-4-6-9-18)22-15-20(12-10-17(22)2)30-26(31)23(16-29)19-11-13-24(27)25(28)14-19/h3-15,23H,1,16,29H2,2H3,(H,30,31)/b21-7-
InChIKeyQCPXPHNBIHQGJY-YXSASFKJSA-N
XLogP6.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
2-chloro-5-(2-phenylbutanoylamino)benzamide
CID 42949295
3-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-phenylpropanamide;hydrochloride
CID 119675164
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2-phenylpropanamide
CID 107574522
N-(4-acetylphenyl)-3-amino-2-phenylpropanamide
CID 62877329
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide
CID 171926033
3-amino-N-(4,6-dimethylpyrimidin-2-yl)-2-phenylpropanamide
CID 62878158
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
(2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide
CID 139505532
4-amino-2-(3,4-dichlorophenyl)-N-[3-(phenylcarbamoylamino)-1H-indazol-5-yl]butanamide
CID 10239139

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide?
The IUPAC name of 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide (CID 88964807) is 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide.
What is the SMILES notation for 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide?
The canonical SMILES for 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide is C=C/C=C(/c1ccccc1)c1cc(NC(=O)C(CN)c2ccc(Cl)c(Cl)c2)ccc1C.
What is the InChIKey of 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide?
The InChIKey is QCPXPHNBIHQGJY-YXSASFKJSA-N. The full InChI is InChI=1S/C26H24Cl2N2O/c1-3-7-21(18-8-5-4-6-9-18)22-15-20(12-10-17(22)2)30-26(31)23(16-29)19-11-13-24(27)25(28)14-19/h3-15,23H,1,16,29H2,2H3,(H,30,31)/b21-7-.
What are the key properties of 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide?
3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide has a molecular weight of 451.40 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide is sourced from PubChem (CID 88964807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).