3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide

C13H16ClN3O3 — CID 62181841

IUPAC3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide
SMILESCNc1c(Cl)cc(C(=O)N(C)CC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-15-12-10(14)5-9(6-11(12)17(19)20)13(18)16(2)7-8-3-4-8/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyGKRMADNELNRBLH-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.77
Rot. Bonds5

About 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide

3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide (PubChem CID 62181841) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide
PubChem CID62181841
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide
SMILESCNc1c(Cl)cc(C(=O)N(C)CC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-15-12-10(14)5-9(6-11(12)17(19)20)13(18)16(2)7-8-3-4-8/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyGKRMADNELNRBLH-UHFFFAOYSA-N
XLogP2.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
CID 62172221
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
3,5-difluoro-N-methyl-4-(methylamino)-N-(oxan-4-ylmethyl)benzamide
CID 63707118
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
CID 62175197
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-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide (CID 62181841) is 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide is CNc1c(Cl)cc(C(=O)N(C)CC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide?
The InChIKey is GKRMADNELNRBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-15-12-10(14)5-9(6-11(12)17(19)20)13(18)16(2)7-8-3-4-8/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide?
3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide has a molecular weight of 297.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 62181841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).