4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide

C20H23N3O4 — CID 26994620

IUPAC4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
SMILESCc1ccc(OCCN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-14-3-8-17(9-4-14)27-12-11-22(2)20(24)15-5-10-18(21-16-6-7-16)19(13-15)23(25)26/h3-5,8-10,13,16,21H,6-7,11-12H2,1-2H3
InChIKeyUHMRNTUQLHKMJB-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.63
Rot. Bonds8

About 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide (PubChem CID 26994620) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
PubChem CID26994620
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
SMILESCc1ccc(OCCN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-14-3-8-17(9-4-14)27-12-11-22(2)20(24)15-5-10-18(21-16-6-7-16)19(13-15)23(25)26/h3-5,8-10,13,16,21H,6-7,11-12H2,1-2H3
InChIKeyUHMRNTUQLHKMJB-UHFFFAOYSA-N
XLogP3.63
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994779
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9227101
4-(cyclopropylamino)-N-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzamide
CID 9368521
4-(cyclopropylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9225803
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
N-[(4-chlorophenyl)methyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26594047
N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 24533644
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222647
N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 52719706
4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 27739515

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide (CID 26994620) is 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide is Cc1ccc(OCCN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
The InChIKey is UHMRNTUQLHKMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-3-8-17(9-4-14)27-12-11-22(2)20(24)15-5-10-18(21-16-6-7-16)19(13-15)23(25)26/h3-5,8-10,13,16,21H,6-7,11-12H2,1-2H3.
What are the key properties of 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 26994620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).