3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide

C14H20ClN3O3 — CID 62171484

IUPAC3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
SMILESCCNc1c(Cl)cc(C(=O)NC(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-4-10(5-2)17-14(19)9-7-11(15)13(16-6-3)12(8-9)18(20)21/h7-8,10,16H,4-6H2,1-3H3,(H,17,19)
InChIKeyZSBJMEHUUCFHQD-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.60
Rot. Bonds7

About 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide

3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide (PubChem CID 62171484) 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-pentan-3-ylbenzamide.

Molecular Properties

Compound Name3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
PubChem CID62171484
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
SMILESCCNc1c(Cl)cc(C(=O)NC(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-4-10(5-2)17-14(19)9-7-11(15)13(16-6-3)12(8-9)18(20)21/h7-8,10,16H,4-6H2,1-3H3,(H,17,19)
InChIKeyZSBJMEHUUCFHQD-UHFFFAOYSA-N
XLogP3.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': '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-pentylbenzamide
CID 62185228
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
3-chloro-4-(ethylamino)-5-nitro-N-(thiadiazol-5-yl)benzamide
CID 114914194
3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide
CID 114914328
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 62691881
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3-(ethylamino)-N-hexan-3-yl-4-nitrobenzamide
CID 62680325
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide?
The IUPAC name of 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide (CID 62171484) is 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide.
What is the SMILES notation for 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide?
The canonical SMILES for 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide is CCNc1c(Cl)cc(C(=O)NC(CC)CC)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide?
The InChIKey is ZSBJMEHUUCFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-10(5-2)17-14(19)9-7-11(15)13(16-6-3)12(8-9)18(20)21/h7-8,10,16H,4-6H2,1-3H3,(H,17,19).
What are the key properties of 3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide?
3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide has a molecular weight of 313.79 g/mol, XLogP of 3.60, 7 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-pentan-3-ylbenzamide is sourced from PubChem (CID 62171484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).