3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide

C33H32N4O2 — CID 24718265

IUPAC3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide
SMILESCOc1ccc(-c2nc(N(CCC(=O)NC(C)c3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H32N4O2/c1-24(26-13-7-4-8-14-26)34-31(38)21-22-37(23-25-11-5-3-6-12-25)33-29-15-9-10-16-30(29)35-32(36-33)27-17-19-28(39-2)20-18-27/h3-20,24H,21-23H2,1-2H3,(H,34,38)
InChIKeyJTHUYVMAGBHXLQ-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.58
Rot. Bonds10

About 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide

3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide (PubChem CID 24718265) has the molecular formula C33H32N4O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide
PubChem CID24718265
Molecular FormulaC33H32N4O2
Molecular Weight516.65 g/mol
Exact Mass516.25
IUPAC Name3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide
SMILESCOc1ccc(-c2nc(N(CCC(=O)NC(C)c3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H32N4O2/c1-24(26-13-7-4-8-14-26)34-31(38)21-22-37(23-25-11-5-3-6-12-25)33-29-15-9-10-16-30(29)35-32(36-33)27-17-19-28(39-2)20-18-27/h3-20,24H,21-23H2,1-2H3,(H,34,38)
InChIKeyJTHUYVMAGBHXLQ-UHFFFAOYSA-N
XLogP6.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid
CID 42809427
3-[[2-(furan-2-yl)quinazolin-4-yl]-(2-phenylethyl)amino]-N-[(1R)-1-phenylethyl]propanamide
CID 93300001
3-[[2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-[(1S)-1-phenylethyl]propanamide
CID 93299874
3-[(7-chloro-2-phenylquinazolin-4-yl)-(2-methylpropyl)amino]-N-[(1R)-1-phenylethyl]propanamide
CID 93300051
N-[(1R)-1-phenylethyl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propanamide
CID 93300017
N,N-diethyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963147
4-[benzyl(methyl)amino]-2-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide
CID 93138203
3-[2-methoxyethyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 46133920
3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
CID 42699861
3-[[2-(3-bromophenyl)quinazolin-4-yl]-(2-methoxyethyl)amino]-N-butan-2-ylpropanamide
CID 83281449
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1465884

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide (CID 24718265) is 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide is COc1ccc(-c2nc(N(CCC(=O)NC(C)c3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide?
The InChIKey is JTHUYVMAGBHXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2/c1-24(26-13-7-4-8-14-26)34-31(38)21-22-37(23-25-11-5-3-6-12-25)33-29-15-9-10-16-30(29)35-32(36-33)27-17-19-28(39-2)20-18-27/h3-20,24H,21-23H2,1-2H3,(H,34,38).
What are the key properties of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide?
3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide has a molecular weight of 516.65 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 24718265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).