N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide

C31H29N5O2 — CID 69045980

IUPACN-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
SMILESCc1c(CNCCO)cccc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C31H29N5O2/c1-21-24(20-32-18-19-37)10-7-13-27(21)34-30(38)23-14-16-25(17-15-23)33-31-35-28-12-6-5-11-26(28)29(36-31)22-8-3-2-4-9-22/h2-17,32,37H,18-20H2,1H3,(H,34,38)(H,33,35,36)
InChIKeyAGWISIJUTMYQSQ-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.68
Rot. Bonds9

About N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide

N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide (PubChem CID 69045980) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
PubChem CID69045980
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC NameN-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
SMILESCc1c(CNCCO)cccc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C31H29N5O2/c1-21-24(20-32-18-19-37)10-7-13-27(21)34-30(38)23-14-16-25(17-15-23)33-31-35-28-12-6-5-11-26(28)29(36-31)22-8-3-2-4-9-22/h2-17,32,37H,18-20H2,1H3,(H,34,38)(H,33,35,36)
InChIKeyAGWISIJUTMYQSQ-UHFFFAOYSA-N
XLogP5.68
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-cyclopropylethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 159012205
N-[5-[2-(dimethylamino)ethylsulfamoyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 25073629
4-[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]quinazolin-4-yl]benzamide
CID 25071136
azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)
CID 71506892
N-(2,6-dimethylphenyl)-4-[[4-(4-methoxyphenyl)quinazolin-2-yl]amino]benzamide
CID 25069523
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375
N-(2,6-dimethylphenyl)-4-[(6-methyl-4-phenylquinazolin-2-yl)amino]benzamide
CID 3129496
N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide
CID 174721233
N-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]-2-methylphenyl]benzamide
CID 140595625
4-[[4-(2,3-dichlorophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073323
4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073319

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
The IUPAC name of N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide (CID 69045980) is N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide is Cc1c(CNCCO)cccc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
The InChIKey is AGWISIJUTMYQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-21-24(20-32-18-19-37)10-7-13-27(21)34-30(38)23-14-16-25(17-15-23)33-31-35-28-12-6-5-11-26(28)29(36-31)22-8-3-2-4-9-22/h2-17,32,37H,18-20H2,1H3,(H,34,38)(H,33,35,36).
What are the key properties of N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide has a molecular weight of 503.61 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 69045980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).