N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide

C20H23N5O4 — CID 29366071

IUPACN'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C20H23N5O4/c1-23(2)15-7-5-6-14(12-15)19(26)21-22-20(27)17-13-16(25(28)29)8-9-18(17)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyOVFNUWMJUPBRTL-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.34
Rot. Bonds5

About N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide

N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide (PubChem CID 29366071) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide.

Molecular Properties

Compound NameN'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
PubChem CID29366071
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C20H23N5O4/c1-23(2)15-7-5-6-14(12-15)19(26)21-22-20(27)17-13-16(25(28)29)8-9-18(17)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyOVFNUWMJUPBRTL-UHFFFAOYSA-N
XLogP2.34
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N'-methyl-5-nitro-N'-phenyl-2-pyrrolidin-1-ylbenzohydrazide
CID 9303539
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
5-[(3-nitrobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 1063217
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide?
The IUPAC name of N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide (CID 29366071) is N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide.
What is the SMILES notation for N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide?
The canonical SMILES for N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide is CN(C)c1cccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1.
What is the InChIKey of N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide?
The InChIKey is OVFNUWMJUPBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-23(2)15-7-5-6-14(12-15)19(26)21-22-20(27)17-13-16(25(28)29)8-9-18(17)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide?
N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide has a molecular weight of 397.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)benzoyl]-5-nitro-2-pyrrolidin-1-ylbenzohydrazide is sourced from PubChem (CID 29366071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).