4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide

C22H28N4O3 — CID 43003475

IUPAC4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C22H28N4O3/c1-4-15-5-7-16(8-6-15)21(25(2)3)14-23-22(27)17-9-12-19(24-18-10-11-18)20(13-17)26(28)29/h5-9,12-13,18,21,24H,4,10-11,14H2,1-3H3,(H,23,27)
InChIKeyUBTXSQXDNRYANN-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.76
Rot. Bonds9

About 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 43003475) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
PubChem CID43003475
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C22H28N4O3/c1-4-15-5-7-16(8-6-15)21(25(2)3)14-23-22(27)17-9-12-19(24-18-10-11-18)20(13-17)26(28)29/h5-9,12-13,18,21,24H,4,10-11,14H2,1-3H3,(H,23,27)
InChIKeyUBTXSQXDNRYANN-UHFFFAOYSA-N
XLogP3.76
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.76
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

4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24640224
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-nitrobenzamide
CID 51186743
4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
CID 111441471
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
CID 33262710
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide (CID 43003475) is 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide is CCc1ccc(C(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)N(C)C)cc1.
What is the InChIKey of 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is UBTXSQXDNRYANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-15-5-7-16(8-6-15)21(25(2)3)14-23-22(27)17-9-12-19(24-18-10-11-18)20(13-17)26(28)29/h5-9,12-13,18,21,24H,4,10-11,14H2,1-3H3,(H,23,27).
What are the key properties of 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 43003475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).