(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate

C17H18ClN3O3 — CID 24878113

IUPAC(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1Cl)N1CCNCC1COc1cccnc1
InChIInChI=1S/C17H18ClN3O3/c18-15-5-1-2-6-16(15)24-17(22)21-9-8-20-10-13(21)12-23-14-4-3-7-19-11-14/h1-7,11,13,20H,8-10,12H2
InChIKeyKIPUKCJEMNBVRF-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.59
Rot. Bonds4

About (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate

(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate (PubChem CID 24878113) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
PubChem CID24878113
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1Cl)N1CCNCC1COc1cccnc1
InChIInChI=1S/C17H18ClN3O3/c18-15-5-1-2-6-16(15)24-17(22)21-9-8-20-10-13(21)12-23-14-4-3-7-19-11-14/h1-7,11,13,20H,8-10,12H2
InChIKeyKIPUKCJEMNBVRF-UHFFFAOYSA-N
XLogP2.59
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878117
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340
N-(2-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878232
N-(3,4-dichlorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643565
N-(4-chlorophenyl)-N-methyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797456
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 66796493
N-(2-fluorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 66796663
N-(4-phenoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797636
N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643580
(3-chloro-2-fluorophenyl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanol
CID 143595116

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The IUPAC name of (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate (CID 24878113) is (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate is O=C(Oc1ccccc1Cl)N1CCNCC1COc1cccnc1.
What is the InChIKey of (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The InChIKey is KIPUKCJEMNBVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-15-5-1-2-6-16(15)24-17(22)21-9-8-20-10-13(21)12-23-14-4-3-7-19-11-14/h1-7,11,13,20H,8-10,12H2.
What are the key properties of (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 24878113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).