N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide

C22H31N5O3 — CID 45488640

IUPACN,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(C2CCN(C(=O)CCc3cccc(OC)c3)CC2)nn1
InChIInChI=1S/C22H31N5O3/c1-4-25(5-2)22(29)20-16-27(24-23-20)18-11-13-26(14-12-18)21(28)10-9-17-7-6-8-19(15-17)30-3/h6-8,15-16,18H,4-5,9-14H2,1-3H3
InChIKeyIDUBXGKBNSADPA-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.57
Rot. Bonds8

About N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide

N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide (PubChem CID 45488640) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide
PubChem CID45488640
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(C2CCN(C(=O)CCc3cccc(OC)c3)CC2)nn1
InChIInChI=1S/C22H31N5O3/c1-4-25(5-2)22(29)20-16-27(24-23-20)18-11-13-26(14-12-18)21(28)10-9-17-7-6-8-19(15-17)30-3/h6-8,15-16,18H,4-5,9-14H2,1-3H3
InChIKeyIDUBXGKBNSADPA-UHFFFAOYSA-N
XLogP2.57
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 3230999
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622468
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
[1-(Cyclohexylmethyl)triazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 24818854
1-[2-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622294
1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622521
[1-[1-[(3,5-Dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45167502
1-(1-Benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione
CID 56958509
(4-Benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
N-[(1S)-1-benzyl-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]-1-(o-tolylmethyl)triazole-4-carboxamide
CID 145981078
5-(3-methoxyphenyl)-N,3-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]triazole-4-carboxamide
CID 76332905
1-cyclopropyl-N-{1-[1-(4-fluoro-2-methoxyphenyl)ethyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219958

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide?
The IUPAC name of N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide (CID 45488640) is N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide is CCN(CC)C(=O)c1cn(C2CCN(C(=O)CCc3cccc(OC)c3)CC2)nn1.
What is the InChIKey of N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide?
The InChIKey is IDUBXGKBNSADPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-25(5-2)22(29)20-16-27(24-23-20)18-11-13-26(14-12-18)21(28)10-9-17-7-6-8-19(15-17)30-3/h6-8,15-16,18H,4-5,9-14H2,1-3H3.
What are the key properties of N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide?
N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 45488640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).