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

C20H21N3O7 — CID 55878329

IUPACN-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cccc(OCCCC#N)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H21N3O7/c1-27-16-12-15(17(23(25)26)19(29-3)18(16)28-2)20(24)22-13-7-6-8-14(11-13)30-10-5-4-9-21/h6-8,11-12H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyYXLVMMPJTMYDHA-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.56
Rot. Bonds10

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

N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55878329) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55878329
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cccc(OCCCC#N)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H21N3O7/c1-27-16-12-15(17(23(25)26)19(29-3)18(16)28-2)20(24)22-13-7-6-8-14(11-13)30-10-5-4-9-21/h6-8,11-12H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyYXLVMMPJTMYDHA-UHFFFAOYSA-N
XLogP3.56
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide
CID 55878842
N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55879090
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 55959465
N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55585807
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 55960868
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55879339
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55878329) is N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2cccc(OCCCC#N)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is YXLVMMPJTMYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-27-16-12-15(17(23(25)26)19(29-3)18(16)28-2)20(24)22-13-7-6-8-14(11-13)30-10-5-4-9-21/h6-8,11-12H,4-5,10H2,1-3H3,(H,22,24).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 415.40 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55878329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).