4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide

C37H33N5O3 — CID 18535778

IUPAC4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20N4O2.C13H13NO/c1-2-23(29)27-19-10-13-22-21(14-19)24(26-16-25-22)28-18-8-11-20(12-9-18)30-15-17-6-4-3-5-7-17;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h2-14,16H,1,15H2,(H,27,29)(H,25,26,28);1-9H,10,14H2
InChIKeyUUTGGZJWHCVVSN-UHFFFAOYSA-N
MW595.70 g/mol
LogP7.92
Rot. Bonds10

About 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide

4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 18535778) has the molecular formula C37H33N5O3 and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID18535778
Molecular FormulaC37H33N5O3
Molecular Weight595.70 g/mol
Exact Mass595.26
IUPAC Name4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20N4O2.C13H13NO/c1-2-23(29)27-19-10-13-22-21(14-19)24(26-16-25-22)28-18-8-11-20(12-9-18)30-15-17-6-4-3-5-7-17;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h2-14,16H,1,15H2,(H,27,29)(H,25,26,28);1-9H,10,14H2
InChIKeyUUTGGZJWHCVVSN-UHFFFAOYSA-N
XLogP7.92
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535828
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
N-(4-phenylmethoxyphenyl)-6-(2,2,2-trifluoroethoxy)quinazolin-4-amine
CID 56981677
4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177257041
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-[7-methoxy-4-(4-phenylmethoxyanilino)quinazolin-6-yl]propanamide
CID 134138310
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25025793

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide (CID 18535778) is 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is UUTGGZJWHCVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C13H13NO/c1-2-23(29)27-19-10-13-22-21(14-19)24(26-16-25-22)28-18-8-11-20(12-9-18)30-15-17-6-4-3-5-7-17;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h2-14,16H,1,15H2,(H,27,29)(H,25,26,28);1-9H,10,14H2.
What are the key properties of 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 595.70 g/mol, XLogP of 7.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 18535778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).