3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one

C18H25N5O3 — CID 91843066

IUPAC3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(C(N)CC(=O)N2CCC(n3cnnc3)CC2)cc1OC
InChIInChI=1S/C18H25N5O3/c1-25-16-4-3-13(9-17(16)26-2)15(19)10-18(24)22-7-5-14(6-8-22)23-11-20-21-12-23/h3-4,9,11-12,14-15H,5-8,10,19H2,1-2H3
InChIKeyNMMDEQZRYDNUMR-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.55
Rot. Bonds6

About 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one

3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 91843066) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
PubChem CID91843066
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(C(N)CC(=O)N2CCC(n3cnnc3)CC2)cc1OC
InChIInChI=1S/C18H25N5O3/c1-25-16-4-3-13(9-17(16)26-2)15(19)10-18(24)22-7-5-14(6-8-22)23-11-20-21-12-23/h3-4,9,11-12,14-15H,5-8,10,19H2,1-2H3
InChIKeyNMMDEQZRYDNUMR-UHFFFAOYSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethoxybenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 1485773
7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792766
1-{7-[3-Methoxy-4-(pentyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 2792917
(3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
CID 127034177
(3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
CID 127034178
7-(4-Ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792769
N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666993
N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666306
N-(3-methoxybenzyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}propanamide
CID 16190565
2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 664902
1-(7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 2917796
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 51077255

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one (CID 91843066) is 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one is COc1ccc(C(N)CC(=O)N2CCC(n3cnnc3)CC2)cc1OC.
What is the InChIKey of 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is NMMDEQZRYDNUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-25-16-4-3-13(9-17(16)26-2)15(19)10-18(24)22-7-5-14(6-8-22)23-11-20-21-12-23/h3-4,9,11-12,14-15H,5-8,10,19H2,1-2H3.
What are the key properties of 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one?
3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 359.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91843066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).