N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide

C27H37N3O5 — CID 101052220

IUPACN-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCCCCCCCCCCCCc1ccc([C@H](C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H37N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-23(17-15-22)21(2)28-27(31)24-18-25(29(32)33)20-26(19-24)30(34)35/h14-21H,3-13H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyYUEJTJDYZUWGNI-NRFANRHFSA-N
MW483.61 g/mol
LogP7.46
Rot. Bonds16

About N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide

N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide (PubChem CID 101052220) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
PubChem CID101052220
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC NameN-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCCCCCCCCCCCCc1ccc([C@H](C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H37N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-23(17-15-22)21(2)28-27(31)24-18-25(29(32)33)20-26(19-24)30(34)35/h14-21H,3-13H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyYUEJTJDYZUWGNI-NRFANRHFSA-N
XLogP7.46
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.46
H-Bond Donors ≤ 51
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

4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid
CID 14535080
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide (CID 101052220) is N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide is CCCCCCCCCCCCc1ccc([C@H](C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is YUEJTJDYZUWGNI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-23(17-15-22)21(2)28-27(31)24-18-25(29(32)33)20-26(19-24)30(34)35/h14-21H,3-13H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide?
N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 483.61 g/mol, XLogP of 7.46, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 101052220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).