3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide

C12H15ClN4O4 — CID 62175197

IUPAC3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
SMILESCNC(=O)CCNC(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN4O4/c1-14-10(18)3-4-16-12(19)7-5-8(13)11(15-2)9(6-7)17(20)21/h5-6,15H,3-4H2,1-2H3,(H,14,18)(H,16,19)
InChIKeyRFVRHMHAALPSDS-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.16
Rot. Bonds6

About 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide

3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide (PubChem CID 62175197) has the molecular formula C12H15ClN4O4 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
PubChem CID62175197
Molecular FormulaC12H15ClN4O4
Molecular Weight314.73 g/mol
Exact Mass314.08
IUPAC Name3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
SMILESCNC(=O)CCNC(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN4O4/c1-14-10(18)3-4-16-12(19)7-5-8(13)11(15-2)9(6-7)17(20)21/h5-6,15H,3-4H2,1-2H3,(H,14,18)(H,16,19)
InChIKeyRFVRHMHAALPSDS-UHFFFAOYSA-N
XLogP1.16
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 62691881
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
CID 63004226
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
3-chloro-N-(2-ethoxyethyl)-4-hydrazinyl-5-nitrobenzamide
CID 62234304
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
3-chloro-4-hydrazinyl-5-nitro-N-(2-sulfamoylethyl)benzamide
CID 62243070
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide?
The IUPAC name of 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide (CID 62175197) is 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide?
The canonical SMILES for 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide is CNC(=O)CCNC(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide?
The InChIKey is RFVRHMHAALPSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O4/c1-14-10(18)3-4-16-12(19)7-5-8(13)11(15-2)9(6-7)17(20)21/h5-6,15H,3-4H2,1-2H3,(H,14,18)(H,16,19).
What are the key properties of 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide?
3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide has a molecular weight of 314.73 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide is sourced from PubChem (CID 62175197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).