(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide

C16H22N6O2 — CID 172934560

IUPAC(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide
SMILES[H]/N=C\C=N/Nc1ccccc1C(=O)N1C[C@H](C(N)=NO)CC[C@H]1C
InChIInChI=1S/C16H22N6O2/c1-11-6-7-12(15(18)21-24)10-22(11)16(23)13-4-2-3-5-14(13)20-19-9-8-17/h2-5,8-9,11-12,17,20,24H,6-7,10H2,1H3,(H2,18,21)/b17-8-,19-9-/t11-,12-/m1/s1
InChIKeyNDXQDZAOSJQGEE-YCZDLHNLSA-N
MW330.39 g/mol
LogP1.72
Rot. Bonds5

About (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide

(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide (PubChem CID 172934560) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide.

Molecular Properties

Compound Name(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide
PubChem CID172934560
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide
SMILES[H]/N=C\C=N/Nc1ccccc1C(=O)N1C[C@H](C(N)=NO)CC[C@H]1C
InChIInChI=1S/C16H22N6O2/c1-11-6-7-12(15(18)21-24)10-22(11)16(23)13-4-2-3-5-14(13)20-19-9-8-17/h2-5,8-9,11-12,17,20,24H,6-7,10H2,1H3,(H2,18,21)/b17-8-,19-9-/t11-,12-/m1/s1
InChIKeyNDXQDZAOSJQGEE-YCZDLHNLSA-N
XLogP1.72
TPSA127.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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]-(2-methylazepan-1-yl)methanone
CID 174180783
S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
CID 172933001
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
CID 89369782
methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate
CID 144862174
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
(3R)-N'-cyclopropyloxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]piperidine-3-carboximidamide
CID 145074205
2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
CID 137137580
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
CID 134503503
[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 172934793
benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane
CID 143688662
[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
[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
CID 145069865

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide?
The IUPAC name of (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide (CID 172934560) is (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide.
What is the SMILES notation for (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide?
The canonical SMILES for (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide is [H]/N=C\C=N/Nc1ccccc1C(=O)N1C[C@H](C(N)=NO)CC[C@H]1C.
What is the InChIKey of (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide?
The InChIKey is NDXQDZAOSJQGEE-YCZDLHNLSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-11-6-7-12(15(18)21-24)10-22(11)16(23)13-4-2-3-5-14(13)20-19-9-8-17/h2-5,8-9,11-12,17,20,24H,6-7,10H2,1H3,(H2,18,21)/b17-8-,19-9-/t11-,12-/m1/s1.
What are the key properties of (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide?
(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide has a molecular weight of 330.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide is sourced from PubChem (CID 172934560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).