3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide

C20H25N3O4 — CID 42704469

IUPAC3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
SMILESCOc1cccc(C(=O)NCCCCCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H25N3O4/c1-27-19-8-6-7-16(15-19)20(24)22-14-5-3-2-4-13-21-17-9-11-18(12-10-17)23(25)26/h6-12,15,21H,2-5,13-14H2,1H3,(H,22,24)
InChIKeyNVJQSNTXWZKXQG-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.01
Rot. Bonds11

About 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide

3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide (PubChem CID 42704469) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
PubChem CID42704469
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
SMILESCOc1cccc(C(=O)NCCCCCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H25N3O4/c1-27-19-8-6-7-16(15-19)20(24)22-14-5-3-2-4-13-21-17-9-11-18(12-10-17)23(25)26/h6-12,15,21H,2-5,13-14H2,1H3,(H,22,24)
InChIKeyNVJQSNTXWZKXQG-UHFFFAOYSA-N
XLogP4.01
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
3-methoxy-N-tridecylbenzamide
CID 139819898
N-(6-bromohexyl)-3-methoxybenzamide
CID 114008510
3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide
CID 133467918
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
N-(2-tert-butylsulfanylethyl)-3-methoxybenzamide
CID 71879808
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide?
The IUPAC name of 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide (CID 42704469) is 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide?
The canonical SMILES for 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide is COc1cccc(C(=O)NCCCCCCNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide?
The InChIKey is NVJQSNTXWZKXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-19-8-6-7-16(15-19)20(24)22-14-5-3-2-4-13-21-17-9-11-18(12-10-17)23(25)26/h6-12,15,21H,2-5,13-14H2,1H3,(H,22,24).
What are the key properties of 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide?
3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide is sourced from PubChem (CID 42704469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).