methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate

C28H24N4O3 — CID 18412551

IUPACmethyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2cnc(CCc3ccc(C#N)cc3)nc2c1)c1ccccc1
InChIInChI=1S/C28H24N4O3/c1-35-27(33)15-16-32(24-5-3-2-4-6-24)28(34)22-12-13-23-19-30-26(31-25(23)17-22)14-11-20-7-9-21(18-29)10-8-20/h2-10,12-13,17,19H,11,14-16H2,1H3
InChIKeyJDYOMFVVHKGXGZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.50
Rot. Bonds8

About methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate

methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate (PubChem CID 18412551) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
PubChem CID18412551
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Namemethyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2cnc(CCc3ccc(C#N)cc3)nc2c1)c1ccccc1
InChIInChI=1S/C28H24N4O3/c1-35-27(33)15-16-32(24-5-3-2-4-6-24)28(34)22-12-13-23-19-30-26(31-25(23)17-22)14-11-20-7-9-21(18-29)10-8-20/h2-10,12-13,17,19H,11,14-16H2,1H3
InChIKeyJDYOMFVVHKGXGZ-UHFFFAOYSA-N
XLogP4.50
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate
CID 18412419
methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate
CID 66706328
ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412288
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
CID 22098848
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate
CID 63884090
[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
CID 163963236
methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
CID 150352404
ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
CID 141331251

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate?
The IUPAC name of methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate (CID 18412551) is methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate.
What is the SMILES notation for methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate?
The canonical SMILES for methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate is COC(=O)CCN(C(=O)c1ccc2cnc(CCc3ccc(C#N)cc3)nc2c1)c1ccccc1.
What is the InChIKey of methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate?
The InChIKey is JDYOMFVVHKGXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-35-27(33)15-16-32(24-5-3-2-4-6-24)28(34)22-12-13-23-19-30-26(31-25(23)17-22)14-11-20-7-9-21(18-29)10-8-20/h2-10,12-13,17,19H,11,14-16H2,1H3.
What are the key properties of methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate?
methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate has a molecular weight of 464.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate is sourced from PubChem (CID 18412551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).