2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide

C35H35N5O3 — CID 69046538

IUPAC2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
SMILESCc1ccc(OCCCN2CCOCC2)cc1-c1cc(Nc2nc(-c3ccccc3)c3ccccc3n2)ccc1C(N)=O
InChIInChI=1S/C35H35N5O3/c1-24-12-14-27(43-19-7-16-40-17-20-42-21-18-40)23-30(24)31-22-26(13-15-28(31)34(36)41)37-35-38-32-11-6-5-10-29(32)33(39-35)25-8-3-2-4-9-25/h2-6,8-15,22-23H,7,16-21H2,1H3,(H2,36,41)(H,37,38,39)
InChIKeyNYPCZJDVZKVIGQ-UHFFFAOYSA-N
MW573.70 g/mol
LogP6.22
Rot. Bonds10

About 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide

2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide (PubChem CID 69046538) has the molecular formula C35H35N5O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound Name2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
PubChem CID69046538
Molecular FormulaC35H35N5O3
Molecular Weight573.70 g/mol
Exact Mass573.27
IUPAC Name2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
SMILESCc1ccc(OCCCN2CCOCC2)cc1-c1cc(Nc2nc(-c3ccccc3)c3ccccc3n2)ccc1C(N)=O
InChIInChI=1S/C35H35N5O3/c1-24-12-14-27(43-19-7-16-40-17-20-42-21-18-40)23-30(24)31-22-26(13-15-28(31)34(36)41)37-35-38-32-11-6-5-10-29(32)33(39-35)25-8-3-2-4-9-25/h2-6,8-15,22-23H,7,16-21H2,1H3,(H2,36,41)(H,37,38,39)
InChIKeyNYPCZJDVZKVIGQ-UHFFFAOYSA-N
XLogP6.22
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide
CID 171827599
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
6-methyl-N-(3-morpholin-4-ylpropyl)-4-phenylquinazolin-2-amine
CID 3829399
1-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 153402720
2-(4-methoxyanilino)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 24793582
morpholine;2-[6-(2-morpholin-4-ylethoxy)-2-pyridin-3-ylquinazolin-4-yl]benzamide
CID 174681123
2-cyclopropyl-2-[2-(3-methoxyphenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]acetamide
CID 91561241
5-(3-morpholin-4-ylpropoxy)-N-phenylquinazolin-2-amine
CID 174464455
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 1220212
[4-[[4-(4-chlorophenyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 75511167
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
The IUPAC name of 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide (CID 69046538) is 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide.
What is the SMILES notation for 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
The canonical SMILES for 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide is Cc1ccc(OCCCN2CCOCC2)cc1-c1cc(Nc2nc(-c3ccccc3)c3ccccc3n2)ccc1C(N)=O.
What is the InChIKey of 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
The InChIKey is NYPCZJDVZKVIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3/c1-24-12-14-27(43-19-7-16-40-17-20-42-21-18-40)23-30(24)31-22-26(13-15-28(31)34(36)41)37-35-38-32-11-6-5-10-29(32)33(39-35)25-8-3-2-4-9-25/h2-6,8-15,22-23H,7,16-21H2,1H3,(H2,36,41)(H,37,38,39).
What are the key properties of 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide?
2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide has a molecular weight of 573.70 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 69046538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).