[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone

C19H25N7O2 — CID 145069865

IUPAC[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CCCC(n2ncc(C(C)(C)O)n2)C1
InChIInChI=1S/C19H25N7O2/c1-19(2,28)17-12-22-26(24-17)14-6-5-11-25(13-14)18(27)15-7-3-4-8-16(15)23-21-10-9-20/h3-4,7-10,12,14,20,23,28H,5-6,11,13H2,1-2H3/b20-9+,21-10-
InChIKeyHGQWBQDZJMEPHP-MDNBKFGKSA-N
MW383.46 g/mol
LogP2.03
Rot. Bonds6

About [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone

[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone (PubChem CID 145069865) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
PubChem CID145069865
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CCCC(n2ncc(C(C)(C)O)n2)C1
InChIInChI=1S/C19H25N7O2/c1-19(2,28)17-12-22-26(24-17)14-6-5-11-25(13-14)18(27)15-7-3-4-8-16(15)23-21-10-9-20/h3-4,7-10,12,14,20,23,28H,5-6,11,13H2,1-2H3/b20-9+,21-10-
InChIKeyHGQWBQDZJMEPHP-MDNBKFGKSA-N
XLogP2.03
TPSA119.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
CID 134503503
(3R)-N'-cyclopropyloxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]piperidine-3-carboximidamide
CID 145074205
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[8-(3-methylimidazo[1,5-a]pyrazin-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 145088877
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-(2-methylazepan-1-yl)methanone
CID 174180783
ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 145074297
benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane
CID 143688662
N-[2-[3-(triazol-2-yl)piperidine-1-carbonyl]phenyl]cyclopropanesulfonamide
CID 166259809
methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate
CID 144862174
[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
CID 121305922
cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane
CID 144789327
N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine
CID 145069748
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 95340385

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
The IUPAC name of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone (CID 145069865) is [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone.
What is the SMILES notation for [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
The canonical SMILES for [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone is [H]/N=C/C=N\Nc1ccccc1C(=O)N1CCCC(n2ncc(C(C)(C)O)n2)C1.
What is the InChIKey of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
The InChIKey is HGQWBQDZJMEPHP-MDNBKFGKSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-19(2,28)17-12-22-26(24-17)14-6-5-11-25(13-14)18(27)15-7-3-4-8-16(15)23-21-10-9-20/h3-4,7-10,12,14,20,23,28H,5-6,11,13H2,1-2H3/b20-9+,21-10-.
What are the key properties of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone has a molecular weight of 383.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone is sourced from PubChem (CID 145069865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).