(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C19H27ClN2O3 — CID 119636050

IUPAC(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC3CCC(C2)N3)cc1OCC
InChIInChI=1S/C19H27ClN2O3/c1-3-9-25-18-16(20)10-13(11-17(18)24-4-2)19(23)22-8-7-14-5-6-15(12-22)21-14/h10-11,14-15,21H,3-9,12H2,1-2H3
InChIKeyFKYMCFOPASMATJ-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.49
Rot. Bonds6

About (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 119636050) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID119636050
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC3CCC(C2)N3)cc1OCC
InChIInChI=1S/C19H27ClN2O3/c1-3-9-25-18-16(20)10-13(11-17(18)24-4-2)19(23)22-8-7-14-5-6-15(12-22)21-14/h10-11,14-15,21H,3-9,12H2,1-2H3
InChIKeyFKYMCFOPASMATJ-UHFFFAOYSA-N
XLogP3.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-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

[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119484252
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952644

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 119636050) is (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CCCOc1c(Cl)cc(C(=O)N2CCC3CCC(C2)N3)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is FKYMCFOPASMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-3-9-25-18-16(20)10-13(11-17(18)24-4-2)19(23)22-8-7-14-5-6-15(12-22)21-14/h10-11,14-15,21H,3-9,12H2,1-2H3.
What are the key properties of (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 366.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 119636050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).