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

C20H29N5O — CID 24818921

IUPAC1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1
InChIInChI=1S/C20H29N5O/c1-16(2)17-7-9-18(10-8-17)23-19-5-3-11-24(13-19)20(26)6-4-12-25-15-21-14-22-25/h7-10,14-16,19,23H,3-6,11-13H2,1-2H3
InChIKeyILLAYHNXEBXRCS-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.28
Rot. Bonds7

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

1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 24818921) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID24818921
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1
InChIInChI=1S/C20H29N5O/c1-16(2)17-7-9-18(10-8-17)23-19-5-3-11-24(13-19)20(26)6-4-12-25-15-21-14-22-25/h7-10,14-16,19,23H,3-6,11-13H2,1-2H3
InChIKeyILLAYHNXEBXRCS-UHFFFAOYSA-N
XLogP3.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-7-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 4887374
N-cyclohexyl-2-(3-fluoro-N-[2-(1,2,4-triazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 71460994
1-N-(4-propan-2-ylphenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 3230219
N-[1-(4-isobutylbenzyl)-3-piperidyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 24792032
[(3R,4R)-4-amino-1-(4-[1,2,4]triazol-1-yl-benzyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443319
(S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
CID 44443347
3-(4-anilinophenyl)-N,2,2-trimethyl-3-(1,2,4-triazol-1-yl)propanamide
CID 71461338
1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 71856559
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
1-[4-(2,6-dimethylphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4593836
N-(3-methylphenyl)-7-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 4891890
N-(2-methylphenyl)-7-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 4896840

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 24818921) is 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CC(C)c1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1.
What is the InChIKey of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is ILLAYHNXEBXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-16(2)17-7-9-18(10-8-17)23-19-5-3-11-24(13-19)20(26)6-4-12-25-15-21-14-22-25/h7-10,14-16,19,23H,3-6,11-13H2,1-2H3.
What are the key properties of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 355.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 24818921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).