5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid

C18H21ClN4O2 — CID 122053736

IUPAC5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCN2Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C18H21ClN4O2/c19-14-5-3-4-13(8-14)12-23-7-2-1-6-15(23)9-21-17-11-20-16(10-22-17)18(24)25/h3-5,8,10-11,15H,1-2,6-7,9,12H2,(H,21,22)(H,24,25)
InChIKeyYUSLCZBZAFASFP-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.29
Rot. Bonds6

About 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid

5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122053736) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122053736
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCN2Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C18H21ClN4O2/c19-14-5-3-4-13(8-14)12-23-7-2-1-6-15(23)9-21-17-11-20-16(10-22-17)18(24)25/h3-5,8,10-11,15H,1-2,6-7,9,12H2,(H,21,22)(H,24,25)
InChIKeyYUSLCZBZAFASFP-UHFFFAOYSA-N
XLogP3.29
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-benzylpiperidin-2-yl)methylamino]pyrazine-2-carboxylic acid
CID 122047934
2-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]acetamide
CID 69347873
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
methyl 5-[(1-ethylpiperidin-2-yl)methylamino]pyrazine-2-carboxylate
CID 126806914
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
3-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]-N-methylpropan-1-amine
CID 83982486
[1-[6-[(1-benzylpiperidin-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299300
N-[(1-benzylpiperidin-2-yl)methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 133274813
N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144124
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337
[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109161654
6-[(1-benzylpyrrolidin-2-yl)methylamino]pyridine-2-carbonitrile
CID 133304440

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid (CID 122053736) is 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCC2CCCCN2Cc2cccc(Cl)c2)cn1.
What is the InChIKey of 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is YUSLCZBZAFASFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-14-5-3-4-13(8-14)12-23-7-2-1-6-15(23)9-21-17-11-20-16(10-22-17)18(24)25/h3-5,8,10-11,15H,1-2,6-7,9,12H2,(H,21,22)(H,24,25).
What are the key properties of 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 360.85 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).