N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide

C17H29N5O — CID 45205536

IUPACN,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide
SMILESC/C=C(\C)CN1CCCC(n2cc(C(=O)N(CC)CC)nn2)C1
InChIInChI=1S/C17H29N5O/c1-5-14(4)11-20-10-8-9-15(12-20)22-13-16(18-19-22)17(23)21(6-2)7-3/h5,13,15H,6-12H2,1-4H3/b14-5+
InChIKeyYBONCIXLUSDLOO-LHHJGKSTSA-N
MW319.45 g/mol
LogP2.36
Rot. Bonds6

About N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide

N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide (PubChem CID 45205536) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide
PubChem CID45205536
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide
SMILESC/C=C(\C)CN1CCCC(n2cc(C(=O)N(CC)CC)nn2)C1
InChIInChI=1S/C17H29N5O/c1-5-14(4)11-20-10-8-9-15(12-20)22-13-16(18-19-22)17(23)21(6-2)7-3/h5,13,15H,6-12H2,1-4H3/b14-5+
InChIKeyYBONCIXLUSDLOO-LHHJGKSTSA-N
XLogP2.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate
CID 44583674
1-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 56909430
(1-Heptyltriazol-4-yl)-piperazin-1-ylmethanone;hydrochloride
CID 137634754
(1-Heptyltriazol-4-yl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 137647819
1-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42364382
(3S)-N,N-dimethyl-1-({1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-azepanamine dihydrochloride
CID 70754722
1-cyclohexyl-N-(1-propyl-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide
CID 42240642
(1-cyclohexyltriazol-4-yl)-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 42415347
N-(cyclopropylmethyl)-1-[2-(2-piperidyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 91911892
Tert-butyl 2,3,5-trimethyl-4-(1-methyltriazole-4-carbonyl)piperazine-1-carboxylate
CID 126835309
(3-Methyltriazol-4-yl)-(2,2,4-trimethylpiperazin-1-yl)methanone
CID 136539944
[4-(Cyclobutylmethyl)-1,4-diazepan-1-yl]-(1-ethyltriazol-4-yl)methanone
CID 138023288

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide (CID 45205536) is N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide is C/C=C(\C)CN1CCCC(n2cc(C(=O)N(CC)CC)nn2)C1.
What is the InChIKey of N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is YBONCIXLUSDLOO-LHHJGKSTSA-N. The full InChI is InChI=1S/C17H29N5O/c1-5-14(4)11-20-10-8-9-15(12-20)22-13-16(18-19-22)17(23)21(6-2)7-3/h5,13,15H,6-12H2,1-4H3/b14-5+.
What are the key properties of N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide?
N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 45205536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).