N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide

C30H33N5O3 — CID 18535828

IUPACN-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cc1OCCCCN(C)C
InChIInChI=1S/C30H33N5O3/c1-4-29(36)34-27-18-25-26(19-28(27)37-17-9-8-16-35(2)3)31-21-32-30(25)33-23-12-14-24(15-13-23)38-20-22-10-6-5-7-11-22/h4-7,10-15,18-19,21H,1,8-9,16-17,20H2,2-3H3,(H,34,36)(H,31,32,33)
InChIKeyASHCJCKVGPDOCE-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.80
Rot. Bonds13

About N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide

N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 18535828) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID18535828
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC NameN-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cc1OCCCCN(C)C
InChIInChI=1S/C30H33N5O3/c1-4-29(36)34-27-18-25-26(19-28(27)37-17-9-8-16-35(2)3)31-21-32-30(25)33-23-12-14-24(15-13-23)38-20-22-10-6-5-7-11-22/h4-7,10-15,18-19,21H,1,8-9,16-17,20H2,2-3H3,(H,34,36)(H,31,32,33)
InChIKeyASHCJCKVGPDOCE-UHFFFAOYSA-N
XLogP5.80
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
N-[7-methoxy-4-(4-phenylmethoxyanilino)quinazolin-6-yl]propanamide
CID 134138310
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66556108
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 175207261
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
7-[4-(dimethylamino)butoxy]-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54254112
ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
CID 150328696

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide (CID 18535828) is N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cc1OCCCCN(C)C.
What is the InChIKey of N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is ASHCJCKVGPDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-4-29(36)34-27-18-25-26(19-28(27)37-17-9-8-16-35(2)3)31-21-32-30(25)33-23-12-14-24(15-13-23)38-20-22-10-6-5-7-11-22/h4-7,10-15,18-19,21H,1,8-9,16-17,20H2,2-3H3,(H,34,36)(H,31,32,33).
What are the key properties of N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide?
N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 511.63 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 18535828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).