5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid

C13H22N4O2 — CID 117193213

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
SMILESCC(C)n1c(CN2CCN(C)CC2)cnc1C(=O)O
InChIInChI=1S/C13H22N4O2/c1-10(2)17-11(8-14-12(17)13(18)19)9-16-6-4-15(3)5-7-16/h8,10H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBTAWZMOQSRSQCX-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.91
Rot. Bonds4

About 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid

5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid (PubChem CID 117193213) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
PubChem CID117193213
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
SMILESCC(C)n1c(CN2CCN(C)CC2)cnc1C(=O)O
InChIInChI=1S/C13H22N4O2/c1-10(2)17-11(8-14-12(17)13(18)19)9-16-6-4-15(3)5-7-16/h8,10H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBTAWZMOQSRSQCX-UHFFFAOYSA-N
XLogP0.91
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-But-3-enyl-5-methyl-imidazole-2-carboxylic acid
CID 162421327
1-But-3-enyl-4-methyl-imidazole-2-carboxylic acid
CID 162421326
2-(5-methyl-1H-imidazol-1-yl)acetic acid
CID 45156967
1-methyl-4-(trifluoromethyl)-1H-imidazole-2-carboxylic acid
CID 83847412
2-(2,4-dimethyl-1H-imidazol-1-yl)acetic acid hydrochloride
CID 165589961
2-(4-Methyl-1H-imidazol-1-yl)acetic acid
CID 54526301
2-(2-Ethyl-4-methylimidazol-1-yl)acetic acid
CID 59571496
2-[4-[(3-Propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 66153268
N-[[7-(2-methoxyethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745920
2-(2,4-Dimethyl-1H-imidazol-1-yl)acetic acid
CID 19604843
2-(2,4-Dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68702340
2-(2,5-Dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703370

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid (CID 117193213) is 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid is CC(C)n1c(CN2CCN(C)CC2)cnc1C(=O)O.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid?
The InChIKey is BTAWZMOQSRSQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(2)17-11(8-14-12(17)13(18)19)9-16-6-4-15(3)5-7-16/h8,10H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid?
5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid is sourced from PubChem (CID 117193213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).