ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate

C21H21F2N3O2 — CID 56574373

IUPACethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate
SMILESCCOC(=O)C(CNc1nc(C(F)F)nc2ccccc12)Cc1ccccc1
InChIInChI=1S/C21H21F2N3O2/c1-2-28-21(27)15(12-14-8-4-3-5-9-14)13-24-19-16-10-6-7-11-17(16)25-20(26-19)18(22)23/h3-11,15,18H,2,12-13H2,1H3,(H,24,25,26)
InChIKeyMVFQCVORUFQHJW-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.40
Rot. Bonds8

About ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate

ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate (PubChem CID 56574373) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate
PubChem CID56574373
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Nameethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate
SMILESCCOC(=O)C(CNc1nc(C(F)F)nc2ccccc12)Cc1ccccc1
InChIInChI=1S/C21H21F2N3O2/c1-2-28-21(27)15(12-14-8-4-3-5-9-14)13-24-19-16-10-6-7-11-17(16)25-20(26-19)18(22)23/h3-11,15,18H,2,12-13H2,1H3,(H,24,25,26)
InChIKeyMVFQCVORUFQHJW-UHFFFAOYSA-N
XLogP4.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(benzylamino)quinazoline-2-carboxylate
CID 731981
2-[(2-Phenylquinazolin-4-yl)amino]ethyl propionate
CID 16187957
methyl N-[2-(2-fluorophenyl)quinazolin-4-yl]glycinate
CID 3237155
Acetic acid 4-(4-phenylamino-quinazolin-2-ylamino)-cyclohexyl ester
CID 22639804
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
2-[(2-Phenylquinazolin-4-yl)amino]ethyl 2,2-dimethylpropanoate
CID 1643479
6-(2-Phenyl-quinazolin-4-ylamino)-hexanoic acid
CID 2789491
Phenyl{[2-(trifluoromethyl)-4-quinazolinyl]amino}acetic acid
CID 2992248
N-(2-methoxyethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3235120
Ethyl 4-[(2-fluorobenzyl)amino]-2-quinazolinecarboxylate
CID 5163732
Ethyl 1-[2-(4-methylphenyl)quinazolin-4-yl]piperidine-4-carboxylate
CID 6616737
2-[4-[(2-Phenylquinazolin-4-yl)amino]phenyl]acetic acid
CID 71624960

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate?
The IUPAC name of ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate (CID 56574373) is ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate is CCOC(=O)C(CNc1nc(C(F)F)nc2ccccc12)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate?
The InChIKey is MVFQCVORUFQHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-2-28-21(27)15(12-14-8-4-3-5-9-14)13-24-19-16-10-6-7-11-17(16)25-20(26-19)18(22)23/h3-11,15,18H,2,12-13H2,1H3,(H,24,25,26).
What are the key properties of ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate?
ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate has a molecular weight of 385.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate is sourced from PubChem (CID 56574373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).