2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone

C13H20N4O — CID 106751115

IUPAC2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
SMILESNc1ccc(NCC(=O)N2CCCCC2)cc1N
InChIInChI=1S/C13H20N4O/c14-11-5-4-10(8-12(11)15)16-9-13(18)17-6-2-1-3-7-17/h4-5,8,16H,1-3,6-7,9,14-15H2
InChIKeyHHYRDKQTVCADHW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.28
Rot. Bonds3

About 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone

2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone (PubChem CID 106751115) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
PubChem CID106751115
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
SMILESNc1ccc(NCC(=O)N2CCCCC2)cc1N
InChIInChI=1S/C13H20N4O/c14-11-5-4-10(8-12(11)15)16-9-13(18)17-6-2-1-3-7-17/h4-5,8,16H,1-3,6-7,9,14-15H2
InChIKeyHHYRDKQTVCADHW-UHFFFAOYSA-N
XLogP1.28
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone
CID 104613107
2-[(2-amino-4-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113406477
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
2-fluoro-5-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 47063963
2-(2,3-dihydro-1H-inden-5-ylamino)-1-pyrrolidin-1-ylethanone
CID 28578084
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
CID 28836114
2-(4-ethylanilino)-1-piperidin-1-ylethanone
CID 28583235
propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
CID 54812870
5-amino-6-[(2-oxo-2-piperidin-1-ylethyl)amino]pyridine-2-carboxylic acid
CID 114407658
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone (CID 106751115) is 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone is Nc1ccc(NCC(=O)N2CCCCC2)cc1N.
What is the InChIKey of 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone?
The InChIKey is HHYRDKQTVCADHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c14-11-5-4-10(8-12(11)15)16-9-13(18)17-6-2-1-3-7-17/h4-5,8,16H,1-3,6-7,9,14-15H2.
What are the key properties of 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone?
2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone has a molecular weight of 248.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone is sourced from PubChem (CID 106751115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).