1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid

C14H22N4O3 — CID 63123353

IUPAC1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCn2ccnc2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(12(19)20)3-8-18(9-4-14)13(21)16-5-2-7-17-10-6-15-11-17/h6,10-11H,2-5,7-9H2,1H3,(H,16,21)(H,19,20)
InChIKeyNTCYVNRFBXRGPB-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.17
Rot. Bonds5

About 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid

1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123353) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID63123353
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCn2ccnc2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(12(19)20)3-8-18(9-4-14)13(21)16-5-2-7-17-10-6-15-11-17/h6,10-11H,2-5,7-9H2,1H3,(H,16,21)(H,19,20)
InChIKeyNTCYVNRFBXRGPB-UHFFFAOYSA-N
XLogP1.17
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
1-[2-(carbamoylamino)ethylcarbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 83114282
lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate
CID 59099476
3-imidazol-1-ylpropylurea
CID 22179621
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
1-[2-[ethyl(methyl)amino]ethylcarbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55176607
4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 64532366
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 106326529

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid (CID 63123353) is 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCCn2ccnc2)CC1.
What is the InChIKey of 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is NTCYVNRFBXRGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(12(19)20)3-8-18(9-4-14)13(21)16-5-2-7-17-10-6-15-11-17/h6,10-11H,2-5,7-9H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).