ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate

C19H22ClN3O2 — CID 36553857

IUPACethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)nc1
InChIInChI=1S/C19H22ClN3O2/c1-3-25-19(24)15-5-7-18(21-13-15)23-10-8-22(9-11-23)17-12-16(20)6-4-14(17)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyFPEHTCKUKBFQLA-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.55
Rot. Bonds4

About ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 36553857) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID36553857
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Nameethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)nc1
InChIInChI=1S/C19H22ClN3O2/c1-3-25-19(24)15-5-7-18(21-13-15)23-10-8-22(9-11-23)17-12-16(20)6-4-14(17)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyFPEHTCKUKBFQLA-UHFFFAOYSA-N
XLogP3.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133455882
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133418211
ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360400
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886321
ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15994461
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526176

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate (CID 36553857) is ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is FPEHTCKUKBFQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-3-25-19(24)15-5-7-18(21-13-15)23-10-8-22(9-11-23)17-12-16(20)6-4-14(17)2/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 359.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 36553857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).