(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C21H31ClN2O3 — CID 60559152

IUPAC(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(N3CCCC3)CC2)cc1OCC
InChIInChI=1S/C21H31ClN2O3/c1-3-13-27-20-18(22)14-16(15-19(20)26-4-2)21(25)24-11-7-17(8-12-24)23-9-5-6-10-23/h14-15,17H,3-13H2,1-2H3
InChIKeyCBEWANOPDRVIAQ-UHFFFAOYSA-N
MW394.94 g/mol
LogP4.23
Rot. Bonds7

About (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 60559152) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID60559152
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(N3CCCC3)CC2)cc1OCC
InChIInChI=1S/C21H31ClN2O3/c1-3-13-27-20-18(22)14-16(15-19(20)26-4-2)21(25)24-11-7-17(8-12-24)23-9-5-6-10-23/h14-15,17H,3-13H2,1-2H3
InChIKeyCBEWANOPDRVIAQ-UHFFFAOYSA-N
XLogP4.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 60558490
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636050
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119484252
2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440122
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119662351
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 60559152) is (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CCCOc1c(Cl)cc(C(=O)N2CCC(N3CCCC3)CC2)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is CBEWANOPDRVIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-3-13-27-20-18(22)14-16(15-19(20)26-4-2)21(25)24-11-7-17(8-12-24)23-9-5-6-10-23/h14-15,17H,3-13H2,1-2H3.
What are the key properties of (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 394.94 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 60559152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).