2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide

C17H17ClN2O4 — CID 46763777

IUPAC2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCCOc1ccc(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O4/c1-3-24-14-7-4-12(5-8-14)11(2)19-17(21)15-10-13(20(22)23)6-9-16(15)18/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyPXBIWXPDSRAJFA-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.14
Rot. Bonds6

About 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide

2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide (PubChem CID 46763777) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
PubChem CID46763777
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCCOc1ccc(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O4/c1-3-24-14-7-4-12(5-8-14)11(2)19-17(21)15-10-13(20(22)23)6-9-16(15)18/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyPXBIWXPDSRAJFA-UHFFFAOYSA-N
XLogP4.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,5-dichloro-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 16580047
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7300624
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
CID 42948348
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide
CID 26882969
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46441304
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide (CID 46763777) is 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide is CCOc1ccc(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide?
The InChIKey is PXBIWXPDSRAJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-3-24-14-7-4-12(5-8-14)11(2)19-17(21)15-10-13(20(22)23)6-9-16(15)18/h4-11H,3H2,1-2H3,(H,19,21).
What are the key properties of 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide?
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide has a molecular weight of 348.79 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 46763777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).