4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid

C10H16N4O2 — CID 66621945

IUPAC4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
SMILESCn1cncc1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C10H16N4O2/c1-12-8-11-6-9(12)7-13-2-4-14(5-3-13)10(15)16/h6,8H,2-5,7H2,1H3,(H,15,16)
InChIKeyLNHZGMUQYZAKDJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.22
Rot. Bonds2

About 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid

4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 66621945) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
PubChem CID66621945
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
SMILESCn1cncc1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C10H16N4O2/c1-12-8-11-6-9(12)7-13-2-4-14(5-3-13)10(15)16/h6,8H,2-5,7H2,1H3,(H,15,16)
InChIKeyLNHZGMUQYZAKDJ-UHFFFAOYSA-N
XLogP0.22
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 77085342
[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 132970189
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138385268
[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanol
CID 66141579
1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol
CID 66141587
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083
1-[(3-methylimidazol-4-yl)methyl]-4-(trifluoromethyl)piperidine
CID 131703561
N,N-dimethyl-5-[4-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 95848683
3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 66164842
4-[(1-methyltetrazol-5-yl)methyl]piperazine-1-carboxylic acid
CID 67060792
1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79103169
2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 66139740

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid (CID 66621945) is 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid is Cn1cncc1CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is LNHZGMUQYZAKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-12-8-11-6-9(12)7-13-2-4-14(5-3-13)10(15)16/h6,8H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid?
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66621945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).