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

C22H18ClN3O5 — CID 139950405

IUPACN-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C22H18ClN3O5/c23-20-11-8-17(26(29)30)14-19(20)22(28)24-12-13-31-18-9-6-16(7-10-18)25-21(27)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,28)(H,25,27)
InChIKeyNLSVAVFSQBZRQO-UHFFFAOYSA-N
MW439.86 g/mol
LogP4.31
Rot. Bonds8

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

N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide (PubChem CID 139950405) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
PubChem CID139950405
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC NameN-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C22H18ClN3O5/c23-20-11-8-17(26(29)30)14-19(20)22(28)24-12-13-31-18-9-6-16(7-10-18)25-21(27)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,28)(H,25,27)
InChIKeyNLSVAVFSQBZRQO-UHFFFAOYSA-N
XLogP4.31
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.31
H-Bond Donors ≤ 52
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

N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
CID 139950443
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
CID 139950417
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
CID 139950398
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
2-chloro-5-nitro-N-(4-pyridin-2-yloxyphenyl)benzamide
CID 58737219
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide
CID 121062477

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide (CID 139950405) is N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide is O=C(Nc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1ccccc1.
What is the InChIKey of N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
The InChIKey is NLSVAVFSQBZRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c23-20-11-8-17(26(29)30)14-19(20)22(28)24-12-13-31-18-9-6-16(7-10-18)25-21(27)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,28)(H,25,27).
What are the key properties of N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide has a molecular weight of 439.86 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 139950405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).