1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline

C29H35N3O — CID 44589460

IUPAC1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline
SMILESc1ccc(CN2CCCc3cc(OCCCN4CCN(c5ccccc5)CC4)ccc32)cc1
InChIInChI=1S/C29H35N3O/c1-3-9-25(10-4-1)24-32-17-7-11-26-23-28(14-15-29(26)32)33-22-8-16-30-18-20-31(21-19-30)27-12-5-2-6-13-27/h1-6,9-10,12-15,23H,7-8,11,16-22,24H2
InChIKeyITGZDJYRGNLFSG-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.23
Rot. Bonds8

About 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline

1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline (PubChem CID 44589460) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline
PubChem CID44589460
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline
SMILESc1ccc(CN2CCCc3cc(OCCCN4CCN(c5ccccc5)CC4)ccc32)cc1
InChIInChI=1S/C29H35N3O/c1-3-9-25(10-4-1)24-32-17-7-11-26-23-28(14-15-29(26)32)33-22-8-16-30-18-20-31(21-19-30)27-12-5-2-6-13-27/h1-6,9-10,12-15,23H,7-8,11,16-22,24H2
InChIKeyITGZDJYRGNLFSG-UHFFFAOYSA-N
XLogP5.23
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,3-dihydro-1H-inden-5-yloxy)pentyl]-4-phenylpiperazine;hydrochloride
CID 45260941
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
6-phenylmethoxy-1-[3-[4-(trifluoromethoxy)phenoxy]propyl]-3,4-dihydro-2H-quinoline
CID 70873537
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
1-[3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)oxy]propyl]-4-phenylpiperazine
CID 3060439
1-ethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one;dihydrochloride
CID 12899515
1-benzyl-6-(4-morpholin-4-ylbutoxy)-3,4-dihydroquinolin-2-one
CID 86301465
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol
CID 44589186
6-[3-(4-phenylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-inden-5-ol;hydrochloride
CID 45264711

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline (CID 44589460) is 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline is c1ccc(CN2CCCc3cc(OCCCN4CCN(c5ccccc5)CC4)ccc32)cc1.
What is the InChIKey of 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline?
The InChIKey is ITGZDJYRGNLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-3-9-25(10-4-1)24-32-17-7-11-26-23-28(14-15-29(26)32)33-22-8-16-30-18-20-31(21-19-30)27-12-5-2-6-13-27/h1-6,9-10,12-15,23H,7-8,11,16-22,24H2.
What are the key properties of 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline?
1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline has a molecular weight of 441.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 44589460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).