N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide

C29H32N4O8 — CID 5209334

IUPACN-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
SMILESCCCCCCCOc1ccc(C(NC(=O)c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C29H32N4O8/c1-3-4-5-6-7-18-41-25-17-12-22(19-26(25)40-2)27(30-28(34)20-8-13-23(14-9-20)32(36)37)31-29(35)21-10-15-24(16-11-21)33(38)39/h8-17,19,27H,3-7,18H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyRMYSGIUILOTDLH-UHFFFAOYSA-N
MW564.60 g/mol
LogP5.72
Rot. Bonds15

About N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide

N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide (PubChem CID 5209334) has the molecular formula C29H32N4O8 and a molecular weight of 564.60 g/mol. Its IUPAC name is N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
PubChem CID5209334
Molecular FormulaC29H32N4O8
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC NameN-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
SMILESCCCCCCCOc1ccc(C(NC(=O)c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C29H32N4O8/c1-3-4-5-6-7-18-41-25-17-12-22(19-26(25)40-2)27(30-28(34)20-8-13-23(14-9-20)32(36)37)31-29(35)21-10-15-24(16-11-21)33(38)39/h8-17,19,27H,3-7,18H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyRMYSGIUILOTDLH-UHFFFAOYSA-N
XLogP5.72
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209327
N-[(3-methoxy-4-pentoxyphenyl)-[(3-methylbenzoyl)amino]methyl]-3-methylbenzamide
CID 5245031
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 18839441
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide?
The IUPAC name of N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide (CID 5209334) is N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide is CCCCCCCOc1ccc(C(NC(=O)c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide?
The InChIKey is RMYSGIUILOTDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O8/c1-3-4-5-6-7-18-41-25-17-12-22(19-26(25)40-2)27(30-28(34)20-8-13-23(14-9-20)32(36)37)31-29(35)21-10-15-24(16-11-21)33(38)39/h8-17,19,27H,3-7,18H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide?
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide has a molecular weight of 564.60 g/mol, XLogP of 5.72, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide is sourced from PubChem (CID 5209334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).