4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid

C13H21ClN4O2 — CID 56874821

IUPAC4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CN2CCNC(C(=O)O)C2)[nH]1
InChIInChI=1S/C13H21ClN4O2/c1-2-3-4-11-16-9(12(14)17-11)7-18-6-5-15-10(8-18)13(19)20/h10,15H,2-8H2,1H3,(H,16,17)(H,19,20)
InChIKeyKEXXIPGPMKPLMX-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.26
Rot. Bonds6

About 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid

4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid (PubChem CID 56874821) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid
PubChem CID56874821
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CN2CCNC(C(=O)O)C2)[nH]1
InChIInChI=1S/C13H21ClN4O2/c1-2-3-4-11-16-9(12(14)17-11)7-18-6-5-15-10(8-18)13(19)20/h10,15H,2-8H2,1H3,(H,16,17)(H,19,20)
InChIKeyKEXXIPGPMKPLMX-UHFFFAOYSA-N
XLogP1.26
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-4-chloro-5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 99929827
1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperazine
CID 10404561
N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide
CID 169413653
(2R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(trifluoromethyl)morpholine
CID 95502324
(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid
CID 97169244
1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone
CID 169419364
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
CID 95731948
3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
CID 56701527
ethyl (3aR,4R,5S,7aR)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154816229
4-[1-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70752341
4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylic acid
CID 71649664
(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715361

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid (CID 56874821) is 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid is CCCCc1nc(Cl)c(CN2CCNC(C(=O)O)C2)[nH]1.
What is the InChIKey of 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid?
The InChIKey is KEXXIPGPMKPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-2-3-4-11-16-9(12(14)17-11)7-18-6-5-15-10(8-18)13(19)20/h10,15H,2-8H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid?
4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid has a molecular weight of 300.79 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56874821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).