N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide

C16H15N3O6 — CID 7034969

IUPACN-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O6/c1-10(11-3-5-15(25-2)6-4-11)17-16(20)12-7-13(18(21)22)9-14(8-12)19(23)24/h3-10H,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyFKKMNPYVEWUSBB-SNVBAGLBSA-N
MW345.31 g/mol
LogP3.00
Rot. Bonds6

About N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide

N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide (PubChem CID 7034969) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
PubChem CID7034969
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O6/c1-10(11-3-5-15(25-2)6-4-11)17-16(20)12-7-13(18(21)22)9-14(8-12)19(23)24/h3-10H,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyFKKMNPYVEWUSBB-SNVBAGLBSA-N
XLogP3.00
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.00
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

1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
N-hydroxy-4-[(1R)-1-[(4-methoxybenzoyl)amino]ethyl]benzamide
CID 58417539
N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
CID 101052220
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 81364308
3,5-dimethoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 94012593

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide (CID 7034969) is N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide is COc1ccc([C@@H](C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is FKKMNPYVEWUSBB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-10(11-3-5-15(25-2)6-4-11)17-16(20)12-7-13(18(21)22)9-14(8-12)19(23)24/h3-10H,1-2H3,(H,17,20)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 345.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 7034969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).