4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide

C21H26N4O3 — CID 46413061

IUPAC4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide
SMILESCCN(CC)Cc1cccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H26N4O3/c1-3-24(4-2)14-15-6-5-7-18(12-15)23-21(26)16-8-11-19(22-17-9-10-17)20(13-16)25(27)28/h5-8,11-13,17,22H,3-4,9-10,14H2,1-2H3,(H,23,26)
InChIKeyNQESSEXYTBAYBU-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.26
Rot. Bonds9

About 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide (PubChem CID 46413061) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide
PubChem CID46413061
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide
SMILESCCN(CC)Cc1cccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H26N4O3/c1-3-24(4-2)14-15-6-5-7-18(12-15)23-21(26)16-8-11-19(22-17-9-10-17)20(13-16)25(27)28/h5-8,11-13,17,22H,3-4,9-10,14H2,1-2H3,(H,23,26)
InChIKeyNQESSEXYTBAYBU-UHFFFAOYSA-N
XLogP4.26
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.26
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)-3-nitro-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55612859
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-anilino-3-nitrobenzamide
CID 38809102
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-(cyclopropylamino)-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797008
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide (CID 46413061) is 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide is CCN(CC)Cc1cccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide?
The InChIKey is NQESSEXYTBAYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-24(4-2)14-15-6-5-7-18(12-15)23-21(26)16-8-11-19(22-17-9-10-17)20(13-16)25(27)28/h5-8,11-13,17,22H,3-4,9-10,14H2,1-2H3,(H,23,26).
What are the key properties of 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide has a molecular weight of 382.46 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46413061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).