N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide

C19H20N4O6 — CID 3979125

IUPACN-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6/c1-29-18-8-6-14(12-17(18)23(27)28)20-19(24)13-5-7-15(16(11-13)22(25)26)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24)
InChIKeyIBILIKWUCJPGQV-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.75
Rot. Bonds6

About N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide

N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 3979125) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID3979125
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC NameN-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6/c1-29-18-8-6-14(12-17(18)23(27)28)20-19(24)13-5-7-15(16(11-13)22(25)26)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24)
InChIKeyIBILIKWUCJPGQV-UHFFFAOYSA-N
XLogP3.75
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117274
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide (CID 3979125) is N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide is COc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is IBILIKWUCJPGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-29-18-8-6-14(12-17(18)23(27)28)20-19(24)13-5-7-15(16(11-13)22(25)26)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24).
What are the key properties of N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 400.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 3979125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).