(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride

C25H33ClN2O — CID 16734825

IUPAC(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride
SMILESCCCCc1cc2ccccn2c1C(=O)c1ccc(CCCNCCC)cc1.Cl
InChIInChI=1S/C25H32N2O.ClH/c1-3-5-10-22-19-23-11-6-7-18-27(23)24(22)25(28)21-14-12-20(13-15-21)9-8-17-26-16-4-2;/h6-7,11-15,18-19,26H,3-5,8-10,16-17H2,1-2H3;1H
InChIKeyNGBJFHNFQMIRQN-UHFFFAOYSA-N
MW413.01 g/mol
LogP5.87
Rot. Bonds11

About (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride

(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride (PubChem CID 16734825) has the molecular formula C25H33ClN2O and a molecular weight of 413.01 g/mol. Its IUPAC name is (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride
PubChem CID16734825
Molecular FormulaC25H33ClN2O
Molecular Weight413.01 g/mol
Exact Mass412.23
IUPAC Name(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride
SMILESCCCCc1cc2ccccn2c1C(=O)c1ccc(CCCNCCC)cc1.Cl
InChIInChI=1S/C25H32N2O.ClH/c1-3-5-10-22-19-23-11-6-7-18-27(23)24(22)25(28)21-14-12-20(13-15-21)9-8-17-26-16-4-2;/h6-7,11-15,18-19,26H,3-5,8-10,16-17H2,1-2H3;1H
InChIKeyNGBJFHNFQMIRQN-UHFFFAOYSA-N
XLogP5.87
TPSA33.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-butylindolizin-3-yl)-[4-[3-(dipropylamino)propyl]phenyl]methanone
CID 16733878
[4-[4-(diethylamino)butyl]phenyl]-(2-propylindolizin-3-yl)methanone;hydrochloride
CID 16733875
(2-butylindolizin-3-yl)-[4-[3-[cyclopropylmethyl(propyl)amino]propyl]phenyl]methanone;hydrochloride
CID 16734133
(2-butylindolizin-3-yl)-[4-[3-[cyclopropylmethyl(propyl)amino]propyl]phenyl]methanone
CID 16734134
(3,5-dichloro-4-hydroxyphenyl)-(2-ethylindolizin-3-yl)methanone
CID 13029405
3-phenyl-N-propylpropan-1-amine;hydrochloride
CID 75357720
methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
CID 57334658
methane;methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
CID 161476051
2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-N-propan-2-yl-N-(2-propan-2-yloxyethyl)indolizine-7-carboxamide
CID 57334659
N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122

Frequently Asked Questions

What is the IUPAC name of (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride?
The IUPAC name of (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride (CID 16734825) is (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride?
The canonical SMILES for (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride is CCCCc1cc2ccccn2c1C(=O)c1ccc(CCCNCCC)cc1.Cl.
What is the InChIKey of (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride?
The InChIKey is NGBJFHNFQMIRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O.ClH/c1-3-5-10-22-19-23-11-6-7-18-27(23)24(22)25(28)21-14-12-20(13-15-21)9-8-17-26-16-4-2;/h6-7,11-15,18-19,26H,3-5,8-10,16-17H2,1-2H3;1H.
What are the key properties of (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride?
(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride has a molecular weight of 413.01 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 16734825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).