2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide

C23H22ClN5O2 — CID 122431436

IUPAC2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
SMILESCCOc1nc(-c2ccc(Cl)cc2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H22ClN5O2/c1-2-31-23-18-10-7-16(22(30)27-11-3-4-20-25-12-13-26-20)14-19(18)28-21(29-23)15-5-8-17(24)9-6-15/h5-10,12-14H,2-4,11H2,1H3,(H,25,26)(H,27,30)
InChIKeyQIJUQHAZVKMERK-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.43
Rot. Bonds8

About 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide

2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide (PubChem CID 122431436) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
PubChem CID122431436
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
SMILESCCOc1nc(-c2ccc(Cl)cc2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H22ClN5O2/c1-2-31-23-18-10-7-16(22(30)27-11-3-4-20-25-12-13-26-20)14-19(18)28-21(29-23)15-5-8-17(24)9-6-15/h5-10,12-14H,2-4,11H2,1H3,(H,25,26)(H,27,30)
InChIKeyQIJUQHAZVKMERK-UHFFFAOYSA-N
XLogP4.43
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide (CID 122431436) is 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide is CCOc1nc(-c2ccc(Cl)cc2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The InChIKey is QIJUQHAZVKMERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-2-31-23-18-10-7-16(22(30)27-11-3-4-20-25-12-13-26-20)14-19(18)28-21(29-23)15-5-8-17(24)9-6-15/h5-10,12-14H,2-4,11H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide is sourced from PubChem (CID 122431436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).