3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide

C33H36ClN5O — CID 171067663

IUPAC3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide
SMILESC=Cc1c(NC)cc(-c2ccncc2)cc1NCCCNC(=O)CCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C33H36ClN5O/c1-3-28-31(35-2)21-27(25-12-17-36-18-13-25)22-32(28)38-15-7-16-39-33(40)14-19-37-23-24-10-11-29(30(34)20-24)26-8-5-4-6-9-26/h3-6,8-13,17-18,20-22,35,37-38H,1,7,14-16,19,23H2,2H3,(H,39,40)
InChIKeyICXZYXKUUNEGBX-UHFFFAOYSA-N
MW554.14 g/mol
LogP6.85
Rot. Bonds14

About 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide

3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide (PubChem CID 171067663) has the molecular formula C33H36ClN5O and a molecular weight of 554.14 g/mol. Its IUPAC name is 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide.

Molecular Properties

Compound Name3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide
PubChem CID171067663
Molecular FormulaC33H36ClN5O
Molecular Weight554.14 g/mol
Exact Mass553.26
IUPAC Name3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide
SMILESC=Cc1c(NC)cc(-c2ccncc2)cc1NCCCNC(=O)CCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C33H36ClN5O/c1-3-28-31(35-2)21-27(25-12-17-36-18-13-25)22-32(28)38-15-7-16-39-33(40)14-19-37-23-24-10-11-29(30(34)20-24)26-8-5-4-6-9-26/h3-6,8-13,17-18,20-22,35,37-38H,1,7,14-16,19,23H2,2H3,(H,39,40)
InChIKeyICXZYXKUUNEGBX-UHFFFAOYSA-N
XLogP6.85
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.14
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
CID 171067732
6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066026
3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 106816742
6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066356
3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid
CID 172849143
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
N-(3-phenylpropyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023651
4-(3,4-dichlorophenyl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119432244
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
CID 171067568
methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate
CID 171066249
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
N-benzyl-3-[(4-chlorophenyl)methylamino]propanamide
CID 109018753

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide?
The IUPAC name of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide (CID 171067663) is 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide.
What is the SMILES notation for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide?
The canonical SMILES for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide is C=Cc1c(NC)cc(-c2ccncc2)cc1NCCCNC(=O)CCNCc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide?
The InChIKey is ICXZYXKUUNEGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O/c1-3-28-31(35-2)21-27(25-12-17-36-18-13-25)22-32(28)38-15-7-16-39-33(40)14-19-37-23-24-10-11-29(30(34)20-24)26-8-5-4-6-9-26/h3-6,8-13,17-18,20-22,35,37-38H,1,7,14-16,19,23H2,2H3,(H,39,40).
What are the key properties of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide?
3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide has a molecular weight of 554.14 g/mol, XLogP of 6.85, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide is sourced from PubChem (CID 171067663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).