N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

C26H26N4O8 — CID 5254511

IUPACN-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESCOc1cc(C(NC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C
InChIInChI=1S/C26H26N4O8/c1-16(2)15-38-22-11-10-17(14-23(22)37-3)24(27-25(31)18-6-4-8-20(12-18)29(33)34)28-26(32)19-7-5-9-21(13-19)30(35)36/h4-14,16,24H,15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyODAXUABXYGPCOV-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.41
Rot. Bonds11

About N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (PubChem CID 5254511) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
PubChem CID5254511
Molecular FormulaC26H26N4O8
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC NameN-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESCOc1cc(C(NC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C
InChIInChI=1S/C26H26N4O8/c1-16(2)15-38-22-11-10-17(14-23(22)37-3)24(27-25(31)18-6-4-8-20(12-18)29(33)34)28-26(32)19-7-5-9-21(13-19)30(35)36/h4-14,16,24H,15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyODAXUABXYGPCOV-UHFFFAOYSA-N
XLogP4.41
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5245244
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide
CID 46417474
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 43004372
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzamide;hydrochloride
CID 119732117
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 3290841
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 94623549
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308635

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (CID 5254511) is N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is COc1cc(C(NC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The InChIKey is ODAXUABXYGPCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8/c1-16(2)15-38-22-11-10-17(14-23(22)37-3)24(27-25(31)18-6-4-8-20(12-18)29(33)34)28-26(32)19-7-5-9-21(13-19)30(35)36/h4-14,16,24H,15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide has a molecular weight of 522.51 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 5254511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).