3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide

C20H29N7O2 — CID 120566277

IUPAC3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
SMILESCC(C)CNC(=O)N1CCCC(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)C1
InChIInChI=1S/C20H29N7O2/c1-13(2)11-22-20(29)27-9-3-4-15(12-27)19(28)23-16-7-5-14(6-8-16)18-24-17(10-21)25-26-18/h5-8,13,15H,3-4,9-12,21H2,1-2H3,(H,22,29)(H,23,28)(H,24,25,26)
InChIKeyMWBMEFCQSJIWJB-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.95
Rot. Bonds6

About 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide

3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide (PubChem CID 120566277) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
PubChem CID120566277
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
SMILESCC(C)CNC(=O)N1CCCC(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)C1
InChIInChI=1S/C20H29N7O2/c1-13(2)11-22-20(29)27-9-3-4-15(12-27)19(28)23-16-7-5-14(6-8-16)18-24-17(10-21)25-26-18/h5-8,13,15H,3-4,9-12,21H2,1-2H3,(H,22,29)(H,23,28)(H,24,25,26)
InChIKeyMWBMEFCQSJIWJB-UHFFFAOYSA-N
XLogP1.95
TPSA129.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide with MolForge

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Related Compounds

N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120566792
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 120566669
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 120566735
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 126791872
(3R)-3-N-(2,6-difluorophenyl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 95981578
3-N-[2-(2-aminoethylcarbamoyl)phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 120603479

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide (CID 120566277) is 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide is CC(C)CNC(=O)N1CCCC(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)C1.
What is the InChIKey of 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
The InChIKey is MWBMEFCQSJIWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-13(2)11-22-20(29)27-9-3-4-15(12-27)19(28)23-16-7-5-14(6-8-16)18-24-17(10-21)25-26-18/h5-8,13,15H,3-4,9-12,21H2,1-2H3,(H,22,29)(H,23,28)(H,24,25,26).
What are the key properties of 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 120566277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).