1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C19H27N5O3 — CID 24793855

IUPAC1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1OC
InChIInChI=1S/C19H27N5O3/c1-26-17-8-7-15(11-18(17)27-2)22-16-5-3-9-23(12-16)19(25)6-4-10-24-14-20-13-21-24/h7-8,11,13-14,16,22H,3-6,9-10,12H2,1-2H3
InChIKeyJKCJLLWQCOCZAG-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.18
Rot. Bonds8

About 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 24793855) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID24793855
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1OC
InChIInChI=1S/C19H27N5O3/c1-26-17-8-7-15(11-18(17)27-2)22-16-5-3-9-23(12-16)19(25)6-4-10-24-14-20-13-21-24/h7-8,11,13-14,16,22H,3-6,9-10,12H2,1-2H3
InChIKeyJKCJLLWQCOCZAG-UHFFFAOYSA-N
XLogP2.18
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 1474447
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
1-(3,4-Dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 970134
N-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 4887865
N-(3,4-diethoxyphenyl)-2-[methyl-(1-phenyltetrazol-5-yl)amino]acetamide
CID 2549804
N-(3,4-diethoxyphenyl)-2-(tetrazol-1-yl)acetamide
CID 26212517
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 45832005
4-(4-methoxyphenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 53500858
N-(3-methoxyphenyl)-2-(5-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 135629982
1-[3-(4-Methoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 24790754
N-1,3-benzodioxol-5-yl-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757121
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(tetrazol-1-yl)anilino]propanamide
CID 4804176

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 24793855) is 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is COc1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is JKCJLLWQCOCZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-26-17-8-7-15(11-18(17)27-2)22-16-5-3-9-23(12-16)19(25)6-4-10-24-14-20-13-21-24/h7-8,11,13-14,16,22H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 373.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 24793855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).