3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide

C23H21N3O5 — CID 10136847

IUPAC3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2cccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H21N3O5/c1-31-21-7-2-4-17(12-21)15-25-23(28)19-6-3-5-18(13-19)22(27)24-14-16-8-10-20(11-9-16)26(29)30/h2-13H,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyDELRPQVRQQZQGJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.46
Rot. Bonds8

About 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide

3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 10136847) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
PubChem CID10136847
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2cccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H21N3O5/c1-31-21-7-2-4-17(12-21)15-25-23(28)19-6-3-5-18(13-19)22(27)24-14-16-8-10-20(11-9-16)26(29)30/h2-13H,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyDELRPQVRQQZQGJ-UHFFFAOYSA-N
XLogP3.46
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide
CID 71820489
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712
1-N-[(3-aminophenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10293708
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(4-nitrophenyl)acetamide
CID 87005469
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174
N-benzyl-3-nitro(11C)benzamide
CID 71606846
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide
CID 17436771

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide (CID 10136847) is 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide is COc1cccc(CNC(=O)c2cccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is DELRPQVRQQZQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-31-21-7-2-4-17(12-21)15-25-23(28)19-6-3-5-18(13-19)22(27)24-14-16-8-10-20(11-9-16)26(29)30/h2-13H,14-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide?
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 419.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 10136847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).