4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide

C20H18N4O4 — CID 60515075

IUPAC4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide
SMILESNc1ccc(C(=O)NCc2cccnc2OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c21-17-9-8-15(11-18(17)24(26)27)19(25)23-12-16-7-4-10-22-20(16)28-13-14-5-2-1-3-6-14/h1-11H,12-13,21H2,(H,23,25)
InChIKeyITTDGHLQPAISHB-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.08
Rot. Bonds7

About 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide

4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide (PubChem CID 60515075) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide
PubChem CID60515075
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide
SMILESNc1ccc(C(=O)NCc2cccnc2OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c21-17-9-8-15(11-18(17)24(26)27)19(25)23-12-16-7-4-10-22-20(16)28-13-14-5-2-1-3-6-14/h1-11H,12-13,21H2,(H,23,25)
InChIKeyITTDGHLQPAISHB-UHFFFAOYSA-N
XLogP3.08
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(2-phenylmethoxy-3-pyridinyl)methyl]furan-3-carboxamide
CID 47042526
4-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 55659963
4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 46424299
4-[2-(2-phenylmethoxy-3-pyridinyl)ethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 18973973
4,5-dichloro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]-1H-pyrrole-2-carboxamide
CID 78879326
3-methyl-4-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzamide
CID 55707101
5-phenyl-N-[(2-phenylmethoxy-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 60515107
2-chloro-2-fluoro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]acetamide
CID 167961837
methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
CID 38537742
4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 46511788

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide?
The IUPAC name of 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide (CID 60515075) is 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide is Nc1ccc(C(=O)NCc2cccnc2OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide?
The InChIKey is ITTDGHLQPAISHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c21-17-9-8-15(11-18(17)24(26)27)19(25)23-12-16-7-4-10-22-20(16)28-13-14-5-2-1-3-6-14/h1-11H,12-13,21H2,(H,23,25).
What are the key properties of 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide?
4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide has a molecular weight of 378.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 60515075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).