2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone

C23H34ClN3O4 — CID 55440122

IUPAC2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1OCC
InChIInChI=1S/C23H34ClN3O4/c1-3-14-31-22-19(24)15-18(16-20(22)30-4-2)23(29)27-12-10-25(11-13-27)17-21(28)26-8-6-5-7-9-26/h15-16H,3-14,17H2,1-2H3
InChIKeyNQGDZTDPDTVYFI-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.30
Rot. Bonds8

About 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 55440122) has the molecular formula C23H34ClN3O4 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID55440122
Molecular FormulaC23H34ClN3O4
Molecular Weight452.00 g/mol
Exact Mass451.22
IUPAC Name2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1OCC
InChIInChI=1S/C23H34ClN3O4/c1-3-14-31-22-19(24)15-18(16-20(22)30-4-2)23(29)27-12-10-25(11-13-27)17-21(28)26-8-6-5-7-9-26/h15-16H,3-14,17H2,1-2H3
InChIKeyNQGDZTDPDTVYFI-UHFFFAOYSA-N
XLogP3.30
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
2-[4-(3-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55376290
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 9154837
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 55342942
(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 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 55440122) is 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone is CCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1OCC.
What is the InChIKey of 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is NQGDZTDPDTVYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4/c1-3-14-31-22-19(24)15-18(16-20(22)30-4-2)23(29)27-12-10-25(11-13-27)17-21(28)26-8-6-5-7-9-26/h15-16H,3-14,17H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 452.00 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 55440122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).