N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide

C22H26FN3O5 — CID 52654283

IUPACN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H26FN3O5/c1-25(15-7-5-4-6-8-15)18-10-9-14(11-17(18)23)24-22(27)16-12-20(30-2)21(31-3)13-19(16)26(28)29/h9-13,15H,4-8H2,1-3H3,(H,24,27)
InChIKeyQEYAMASGCRWAQB-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.77
Rot. Bonds7

About N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide

N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 52654283) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID52654283
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H26FN3O5/c1-25(15-7-5-4-6-8-15)18-10-9-14(11-17(18)23)24-22(27)16-12-20(30-2)21(31-3)13-19(16)26(28)29/h9-13,15H,4-8H2,1-3H3,(H,24,27)
InChIKeyQEYAMASGCRWAQB-UHFFFAOYSA-N
XLogP4.77
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56532915
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55802327
4,5-dimethoxy-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686410
4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
CID 25392093
5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 55466784

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide (CID 52654283) is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is QEYAMASGCRWAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-25(15-7-5-4-6-8-15)18-10-9-14(11-17(18)23)24-22(27)16-12-20(30-2)21(31-3)13-19(16)26(28)29/h9-13,15H,4-8H2,1-3H3,(H,24,27).
What are the key properties of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 431.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 52654283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).