3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide

C14H20ClN3O3 — CID 62185228

IUPAC3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(Cl)c(NCC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-3-5-6-7-17-14(19)10-8-11(15)13(16-4-2)12(9-10)18(20)21/h8-9,16H,3-7H2,1-2H3,(H,17,19)
InChIKeyFNBDWCWOLGIXTF-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.60
Rot. Bonds8

About 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide

3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide (PubChem CID 62185228) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide.

Molecular Properties

Compound Name3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
PubChem CID62185228
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(Cl)c(NCC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-3-5-6-7-17-14(19)10-8-11(15)13(16-4-2)12(9-10)18(20)21/h8-9,16H,3-7H2,1-2H3,(H,17,19)
InChIKeyFNBDWCWOLGIXTF-UHFFFAOYSA-N
XLogP3.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
CID 62171484
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
CID 63004226
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide?
The IUPAC name of 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide (CID 62185228) is 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide.
What is the SMILES notation for 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide?
The canonical SMILES for 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide is CCCCCNC(=O)c1cc(Cl)c(NCC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide?
The InChIKey is FNBDWCWOLGIXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-3-5-6-7-17-14(19)10-8-11(15)13(16-4-2)12(9-10)18(20)21/h8-9,16H,3-7H2,1-2H3,(H,17,19).
What are the key properties of 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide?
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide has a molecular weight of 313.79 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide is sourced from PubChem (CID 62185228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).