3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide

C12H17ClN4O3 — CID 62171325

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
SMILESCNc1c(Cl)cc(C(=O)NCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O3/c1-14-11-9(13)6-8(7-10(11)17(19)20)12(18)15-4-5-16(2)3/h6-7,14H,4-5H2,1-3H3,(H,15,18)
InChIKeySEACJJRVSISMLF-UHFFFAOYSA-N
MW300.75 g/mol
LogP1.58
Rot. Bonds6

About 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide

3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide (PubChem CID 62171325) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
PubChem CID62171325
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
SMILESCNc1c(Cl)cc(C(=O)NCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O3/c1-14-11-9(13)6-8(7-10(11)17(19)20)12(18)15-4-5-16(2)3/h6-7,14H,4-5H2,1-3H3,(H,15,18)
InChIKeySEACJJRVSISMLF-UHFFFAOYSA-N
XLogP1.58
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
CID 62175197
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 62691881
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
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-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide
CID 62181841
3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
CID 63004226
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide (CID 62171325) is 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide is CNc1c(Cl)cc(C(=O)NCCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide?
The InChIKey is SEACJJRVSISMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-14-11-9(13)6-8(7-10(11)17(19)20)12(18)15-4-5-16(2)3/h6-7,14H,4-5H2,1-3H3,(H,15,18).
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide?
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide has a molecular weight of 300.75 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 62171325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).