N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide

C17H22N6O2 — CID 119482001

IUPACN-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)c2cccc(-n3cncn3)c2)C1
InChIInChI=1S/C17H22N6O2/c18-6-7-20-16(24)14-4-2-8-22(10-14)17(25)13-3-1-5-15(9-13)23-12-19-11-21-23/h1,3,5,9,11-12,14H,2,4,6-8,10,18H2,(H,20,24)
InChIKeyVQXOUSNLRYUWPB-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.19
Rot. Bonds5

About N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide

N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide (PubChem CID 119482001) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide
PubChem CID119482001
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)c2cccc(-n3cncn3)c2)C1
InChIInChI=1S/C17H22N6O2/c18-6-7-20-16(24)14-4-2-8-22(10-14)17(25)13-3-1-5-15(9-13)23-12-19-11-21-23/h1,3,5,9,11-12,14H,2,4,6-8,10,18H2,(H,20,24)
InChIKeyVQXOUSNLRYUWPB-UHFFFAOYSA-N
XLogP0.19
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxamide
CID 119481502
N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481760
[(3R)-3-(methylamino)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124587828
N-(2-aminoethyl)-1-(3-ethoxybenzoyl)piperidine-3-carboxamide
CID 119481465
N-(2-aminoethyl)-1-[3-(difluoromethoxy)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119479842
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
N-(2-aminoethyl)-1-(3-pyrazin-2-yloxybenzoyl)piperidine-3-carboxamide
CID 119480783
1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 55795782
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
N-(2-aminoethyl)-1-[3-(dimethylcarbamoylamino)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481452
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975
N-(2-aminoethyl)-1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxamide
CID 119385141

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide (CID 119482001) is N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide is NCCNC(=O)C1CCCN(C(=O)c2cccc(-n3cncn3)c2)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide?
The InChIKey is VQXOUSNLRYUWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c18-6-7-20-16(24)14-4-2-8-22(10-14)17(25)13-3-1-5-15(9-13)23-12-19-11-21-23/h1,3,5,9,11-12,14H,2,4,6-8,10,18H2,(H,20,24).
What are the key properties of N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide?
N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 119482001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).