ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate

C20H25ClN4O2 — CID 170503222

IUPACethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(CN3CCN(C)CC3)cn2)cc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-3-27-20(26)17-6-5-16(12-18(17)21)23-19-7-4-15(13-22-19)14-25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,23)
InChIKeyWFHCEVRFWIZEIH-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate

ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate (PubChem CID 170503222) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate
PubChem CID170503222
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Nameethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(CN3CCN(C)CC3)cn2)cc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-3-27-20(26)17-6-5-16(12-18(17)21)23-19-7-4-15(13-22-19)14-25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,23)
InChIKeyWFHCEVRFWIZEIH-UHFFFAOYSA-N
XLogP3.40
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
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CID 121249779
ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate
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ethyl 2-chloro-4-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 28565288
5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyridin-2-amine
CID 172866624
ethyl 2-chloro-4-[[(3R)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025825
ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458231
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate
CID 108775541
ethyl N-[6-(3-chloro-4-fluoroanilino)-3-pyridinyl]carbamate
CID 113019009
ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 46777127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate (CID 170503222) is ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccc(CN3CCN(C)CC3)cn2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate?
The InChIKey is WFHCEVRFWIZEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-3-27-20(26)17-6-5-16(12-18(17)21)23-19-7-4-15(13-22-19)14-25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate?
ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate has a molecular weight of 388.90 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 170503222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).