3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide

C20H18N4O4 — CID 60505262

IUPAC3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide
SMILESNC(=O)c1ccc(NCc2ccnc(OCc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O4/c21-20(25)16-6-7-17(18(11-16)24(26)27)23-12-15-8-9-22-19(10-15)28-13-14-4-2-1-3-5-14/h1-11,23H,12-13H2,(H2,21,25)
InChIKeyCATBETWWDOSAKF-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.28
Rot. Bonds8

About 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide

3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide (PubChem CID 60505262) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide.

Molecular Properties

Compound Name3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide
PubChem CID60505262
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide
SMILESNC(=O)c1ccc(NCc2ccnc(OCc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O4/c21-20(25)16-6-7-17(18(11-16)24(26)27)23-12-15-8-9-22-19(10-15)28-13-14-4-2-1-3-5-14/h1-11,23H,12-13H2,(H2,21,25)
InChIKeyCATBETWWDOSAKF-UHFFFAOYSA-N
XLogP3.28
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
3-methyl-4-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzamide
CID 55707101
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
2-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 55904944
5-methyl-4-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
CID 46476097
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzamide
CID 46466541
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
1-[2-fluoro-6-[(2-phenylmethoxy-4-pyridinyl)methylamino]phenyl]ethanone
CID 60505202
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide?
The IUPAC name of 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide (CID 60505262) is 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide.
What is the SMILES notation for 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide?
The canonical SMILES for 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide is NC(=O)c1ccc(NCc2ccnc(OCc3ccccc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide?
The InChIKey is CATBETWWDOSAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c21-20(25)16-6-7-17(18(11-16)24(26)27)23-12-15-8-9-22-19(10-15)28-13-14-4-2-1-3-5-14/h1-11,23H,12-13H2,(H2,21,25).
What are the key properties of 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide?
3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide has a molecular weight of 378.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide is sourced from PubChem (CID 60505262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).