N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide

C20H23N3O4 — CID 4593862

IUPACN-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4/c1-27-19-8-4-3-7-16(19)14-21-20(24)15-9-10-17(18(13-15)23(25)26)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,21,24)
InChIKeyWBGWAQHPZCKAJB-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.52
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 4593862) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID4593862
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4/c1-27-19-8-4-3-7-16(19)14-21-20(24)15-9-10-17(18(13-15)23(25)26)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,21,24)
InChIKeyWBGWAQHPZCKAJB-UHFFFAOYSA-N
XLogP3.52
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55381550
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348834
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 4593862) is N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide is COc1ccccc1CNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is WBGWAQHPZCKAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-19-8-4-3-7-16(19)14-21-20(24)15-9-10-17(18(13-15)23(25)26)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,21,24).
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 4593862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).