1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine

C22H28FN5 — CID 158992791

IUPAC1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine
SMILESCCN(CCN1c2cccc(F)c2C(N)=NC12CCNCC2)c1ccccc1
InChIInChI=1S/C22H28FN5/c1-2-27(17-7-4-3-5-8-17)15-16-28-19-10-6-9-18(23)20(19)21(24)26-22(28)11-13-25-14-12-22/h3-10,25H,2,11-16H2,1H3,(H2,24,26)
InChIKeyJQJGKAAYRCKQDZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.96
Rot. Bonds5

About 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine

1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine (PubChem CID 158992791) has the molecular formula C22H28FN5 and a molecular weight of 381.50 g/mol. Its IUPAC name is 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine.

Molecular Properties

Compound Name1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine
PubChem CID158992791
Molecular FormulaC22H28FN5
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine
SMILESCCN(CCN1c2cccc(F)c2C(N)=NC12CCNCC2)c1ccccc1
InChIInChI=1S/C22H28FN5/c1-2-27(17-7-4-3-5-8-17)15-16-28-19-10-6-9-18(23)20(19)21(24)26-22(28)11-13-25-14-12-22/h3-10,25H,2,11-16H2,1H3,(H2,24,26)
InChIKeyJQJGKAAYRCKQDZ-UHFFFAOYSA-N
XLogP2.96
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

11-(4-Methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine
CID 16103
2,8-Difluoro-11-(4-Methylpiperazin-1-Yl)-5h-Dibenzo[b,E][1,4]diazepine
CID 137125256
1-phenyl-4-[[(5S)-2-phenyl-4,5-dihydro-1H-imidazol-5-yl]methyl]piperazine;hydrochloride
CID 10247719
N-butyl-4-[4-[4-(N-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine
CID 3013108
2-Ethyl-1,2-dihydro-4-quinazolinamine
CID 10313340
(+)-(6S)-3,4,5,6-Tetrahydro-2-phenyl-6-((4-phenyl-1-piperazinyl)methyl)pyrimidine
CID 10359539
2-Cyclobutyl-5-fluoro-1,2-dihydro-4-quinazolinamine
CID 11020380
5-Fluoro-2-(4-fluoro-phenyl)-1,2-dihydro-quinazolin-4-ylamine
CID 11139807
(R)-2-Phenyl-4-(4-phenyl-piperazin-1-ylmethyl)-1,4,5,6-tetrahydro-pyrimidine
CID 44381216
1,4-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperazine, dihydrochloride salt
CID 49796123
1,4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]piperazine
CID 480184
(R)-2-Phenyl-5-(4-phenyl-piperazin-1-yl)-4,5,6,7-tetrahydro-1H-[1,3]diazepine
CID 44381424

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine?
The IUPAC name of 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine (CID 158992791) is 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine.
What is the SMILES notation for 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine?
The canonical SMILES for 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine is CCN(CCN1c2cccc(F)c2C(N)=NC12CCNCC2)c1ccccc1.
What is the InChIKey of 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine?
The InChIKey is JQJGKAAYRCKQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5/c1-2-27(17-7-4-3-5-8-17)15-16-28-19-10-6-9-18(23)20(19)21(24)26-22(28)11-13-25-14-12-22/h3-10,25H,2,11-16H2,1H3,(H2,24,26).
What are the key properties of 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine?
1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine has a molecular weight of 381.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine is sourced from PubChem (CID 158992791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).