[4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone

C26H33ClN2O2 — CID 13280849

IUPAC[4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone
SMILESCCCCNCCCOc1ccc(C(=O)c2c(CCCC)c(Cl)c3ccccn23)cc1
InChIInChI=1S/C26H33ClN2O2/c1-3-5-10-22-24(27)23-11-7-8-18-29(23)25(22)26(30)20-12-14-21(15-13-20)31-19-9-17-28-16-6-4-2/h7-8,11-15,18,28H,3-6,9-10,16-17,19H2,1-2H3
InChIKeyHONUWKTZINTNHC-UHFFFAOYSA-N
MW441.02 g/mol
LogP6.32
Rot. Bonds13

About [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone

[4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone (PubChem CID 13280849) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone
PubChem CID13280849
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name[4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone
SMILESCCCCNCCCOc1ccc(C(=O)c2c(CCCC)c(Cl)c3ccccn23)cc1
InChIInChI=1S/C26H33ClN2O2/c1-3-5-10-22-24(27)23-11-7-8-18-29(23)25(22)26(30)20-12-14-21(15-13-20)31-19-9-17-28-16-6-4-2/h7-8,11-15,18,28H,3-6,9-10,16-17,19H2,1-2H3
InChIKeyHONUWKTZINTNHC-UHFFFAOYSA-N
XLogP6.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
dibutyl 3-benzoylindolizine-1,2-dicarboxylate
CID 141260266
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride
CID 16734825
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
(2,6-dichlorophenyl)-(4-propoxyphenyl)methanone
CID 114971046
ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate
CID 56981274
(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
CID 20667937
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443

Frequently Asked Questions

What is the IUPAC name of [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone?
The IUPAC name of [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone (CID 13280849) is [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone.
What is the SMILES notation for [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone?
The canonical SMILES for [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone is CCCCNCCCOc1ccc(C(=O)c2c(CCCC)c(Cl)c3ccccn23)cc1.
What is the InChIKey of [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone?
The InChIKey is HONUWKTZINTNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2/c1-3-5-10-22-24(27)23-11-7-8-18-29(23)25(22)26(30)20-12-14-21(15-13-20)31-19-9-17-28-16-6-4-2/h7-8,11-15,18,28H,3-6,9-10,16-17,19H2,1-2H3.
What are the key properties of [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone?
[4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone has a molecular weight of 441.02 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(butylamino)propoxy]phenyl]-(2-butyl-1-chloroindolizin-3-yl)methanone is sourced from PubChem (CID 13280849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).