1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

C13H20N4O3 — CID 107500460

IUPAC1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC1(C(=O)NCCn2cnc(C(=O)O)c2)CCCNC1
InChIInChI=1S/C13H20N4O3/c1-13(3-2-4-14-8-13)12(20)15-5-6-17-7-10(11(18)19)16-9-17/h7,9,14H,2-6,8H2,1H3,(H,15,20)(H,18,19)
InChIKeySCYSCTLAWYQNER-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.09
Rot. Bonds5

About 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107500460) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107500460
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC1(C(=O)NCCn2cnc(C(=O)O)c2)CCCNC1
InChIInChI=1S/C13H20N4O3/c1-13(3-2-4-14-8-13)12(20)15-5-6-17-7-10(11(18)19)16-9-17/h7,9,14H,2-6,8H2,1H3,(H,15,20)(H,18,19)
InChIKeySCYSCTLAWYQNER-UHFFFAOYSA-N
XLogP0.09
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 63130405
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
3-methyl-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 119836645
3-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]piperidine-3-carboxamide;dihydrochloride
CID 119946260
1-[2-[[2-(1-aminocyclobutyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500471
1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid
CID 107500546
3-methyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide;dihydrochloride
CID 119946078
N-[2-(azepan-1-yl)ethyl]-3-methylpyrrolidine-3-carboxamide
CID 63141304
3-methyl-N-(3-phenoxypropyl)piperidine-3-carboxamide
CID 63133086
3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 63239889
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
3-methyl-N-(2-methyl-2-phenylpropyl)piperidine-3-carboxamide;hydrochloride
CID 119944553

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107500460) is 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is CC1(C(=O)NCCn2cnc(C(=O)O)c2)CCCNC1.
What is the InChIKey of 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is SCYSCTLAWYQNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(3-2-4-14-8-13)12(20)15-5-6-17-7-10(11(18)19)16-9-17/h7,9,14H,2-6,8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylpiperidine-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107500460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).