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

C23H22FN5O2 — CID 122423904

IUPAC4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
SMILESCCOc1nc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H22FN5O2/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)
InChIKeyMXGWUXUBEPZVFW-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.92
Rot. Bonds8

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

4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide (PubChem CID 122423904) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
PubChem CID122423904
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
SMILESCCOc1nc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H22FN5O2/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)
InChIKeyMXGWUXUBEPZVFW-UHFFFAOYSA-N
XLogP3.92
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.92
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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Related Compounds

TLX agonist 10
CID 162679531
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
N-(5-(1H-imidazol-2-yl)-2-methylphenyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 25253556
Hedgehog IN-2
CID 67374621
N-[2-methyl-5-(2-methyl-1H-imidazol-5-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 68780878
2-(4-ethoxyphenyl)-N-[3-(1-imidazolyl)propyl]-4-quinolinecarboxamide
CID 3728297
N-[4-fluoro-5-(1H-imidazol-2-yl)-2-methylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 68780150
CID 70688555
CID 70688555
[3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286425
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286452
US8653087, III-146
CID 68035842
US8653087, III-151
CID 68035848

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide (CID 122423904) is 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide is CCOc1nc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The InChIKey is MXGWUXUBEPZVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/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 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide is sourced from PubChem (CID 122423904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).