N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide

C20H22N4O4 — CID 74078834

IUPACN-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide
SMILESCN1CCC(O)(C(=NNC(=O)c2ccccc2[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C20H22N4O4/c1-23-13-11-20(26,12-14-23)18(15-7-3-2-4-8-15)21-22-19(25)16-9-5-6-10-17(16)24(27)28/h2-10,26H,11-14H2,1H3,(H,22,25)
InChIKeyDEUFVQDJBKIZCS-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.19
Rot. Bonds5

About N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide

N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide (PubChem CID 74078834) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide
PubChem CID74078834
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide
SMILESCN1CCC(O)(C(=NNC(=O)c2ccccc2[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C20H22N4O4/c1-23-13-11-20(26,12-14-23)18(15-7-3-2-4-8-15)21-22-19(25)16-9-5-6-10-17(16)24(27)28/h2-10,26H,11-14H2,1H3,(H,22,25)
InChIKeyDEUFVQDJBKIZCS-UHFFFAOYSA-N
XLogP2.19
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
2-nitro-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 5154490
N-[1-(3-aminophenyl)ethylideneamino]-2-nitrobenzamide
CID 769756
N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]-2-nitrobenzamide
CID 135899627
benzene;2-nitrobenzoic acid
CID 19891435
N-[(E)-1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-nitrobenzamide
CID 40568232
N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide
CID 840527
2-nitro-N-piperidin-1-ylbenzamide
CID 17163930
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide
CID 806598
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
N-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-nitrobenzamide
CID 170922650

Frequently Asked Questions

What is the IUPAC name of N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide?
The IUPAC name of N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide (CID 74078834) is N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide.
What is the SMILES notation for N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide?
The canonical SMILES for N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide is CN1CCC(O)(C(=NNC(=O)c2ccccc2[N+](=O)[O-])c2ccccc2)CC1.
What is the InChIKey of N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide?
The InChIKey is DEUFVQDJBKIZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-23-13-11-20(26,12-14-23)18(15-7-3-2-4-8-15)21-22-19(25)16-9-5-6-10-17(16)24(27)28/h2-10,26H,11-14H2,1H3,(H,22,25).
What are the key properties of N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide?
N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide has a molecular weight of 382.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-hydroxy-1-methylpiperidin-4-yl)-phenylmethylidene]amino]-2-nitrobenzamide is sourced from PubChem (CID 74078834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).