N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide

C23H27N3O7 — CID 55893914

IUPACN-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-31-18-12-17(19(26(29)30)21(33-3)20(18)32-2)23(28)24-13-14-7-6-10-16(11-14)25-22(27)15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOHLRVTRGNBQGNB-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.68
Rot. Bonds9

About N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55893914) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55893914
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC NameN-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-31-18-12-17(19(26(29)30)21(33-3)20(18)32-2)23(28)24-13-14-7-6-10-16(11-14)25-22(27)15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOHLRVTRGNBQGNB-UHFFFAOYSA-N
XLogP3.68
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-2,5-dimethoxybenzamide
CID 55894677
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-4-nitrobenzamide
CID 47063709
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 60535612
N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 52703092
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
2-amino-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 119944325
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
CID 51117624
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55947605
3-(cyclohexanecarbonylamino)-N-[(3-methoxyphenyl)methyl]benzamide
CID 39906130
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 51953699
4-acetamido-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 60535462

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55893914) is N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is OHLRVTRGNBQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-31-18-12-17(19(26(29)30)21(33-3)20(18)32-2)23(28)24-13-14-7-6-10-16(11-14)25-22(27)15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 457.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55893914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).