4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide

C20H21N5O4 — CID 46467941

IUPAC4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
SMILESO=C1CN(c2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)CCN1
InChIInChI=1S/C20H21N5O4/c26-19-12-24(10-9-21-19)16-6-4-15(5-7-16)23-20(27)13-1-8-17(22-14-2-3-14)18(11-13)25(28)29/h1,4-8,11,14,22H,2-3,9-10,12H2,(H,21,26)(H,23,27)
InChIKeyKNEFZCRSAPTMKG-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.36
Rot. Bonds6

About 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide (PubChem CID 46467941) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
PubChem CID46467941
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
SMILESO=C1CN(c2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)CCN1
InChIInChI=1S/C20H21N5O4/c26-19-12-24(10-9-21-19)16-6-4-15(5-7-16)23-20(27)13-1-8-17(22-14-2-3-14)18(11-13)25(28)29/h1,4-8,11,14,22H,2-3,9-10,12H2,(H,21,26)(H,23,27)
InChIKeyKNEFZCRSAPTMKG-UHFFFAOYSA-N
XLogP2.36
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-(cyclopropylamino)-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
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[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-[(2-methylcyclopropanecarbonyl)amino]-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46473729
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide (CID 46467941) is 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide is O=C1CN(c2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)CCN1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide?
The InChIKey is KNEFZCRSAPTMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-19-12-24(10-9-21-19)16-6-4-15(5-7-16)23-20(27)13-1-8-17(22-14-2-3-14)18(11-13)25(28)29/h1,4-8,11,14,22H,2-3,9-10,12H2,(H,21,26)(H,23,27).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide has a molecular weight of 395.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 46467941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).