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

C16H15ClN4O5 — CID 139950443

IUPACN-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
SMILESNC(=O)Nc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H15ClN4O5/c17-14-6-3-11(21(24)25)9-13(14)15(22)19-7-8-26-12-4-1-10(2-5-12)20-16(18)23/h1-6,9H,7-8H2,(H,19,22)(H3,18,20,23)
InChIKeyIIRQLJYGUYICMD-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.55
Rot. Bonds7

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

N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide (PubChem CID 139950443) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
PubChem CID139950443
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC NameN-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
SMILESNC(=O)Nc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H15ClN4O5/c17-14-6-3-11(21(24)25)9-13(14)15(22)19-7-8-26-12-4-1-10(2-5-12)20-16(18)23/h1-6,9H,7-8H2,(H,19,22)(H3,18,20,23)
InChIKeyIIRQLJYGUYICMD-UHFFFAOYSA-N
XLogP2.55
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.55
H-Bond Donors ≤ 53
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-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
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-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
CID 103082387
2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide (CID 139950443) is N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide is NC(=O)Nc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide?
The InChIKey is IIRQLJYGUYICMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c17-14-6-3-11(21(24)25)9-13(14)15(22)19-7-8-26-12-4-1-10(2-5-12)20-16(18)23/h1-6,9H,7-8H2,(H,19,22)(H3,18,20,23).
What are the key properties of N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide?
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide has a molecular weight of 378.77 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 139950443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).