2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide

C18H19N3O3 — CID 960700

IUPAC2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-13-16(5-4-6-17(13)21(23)24)18(22)19-14-7-9-15(10-8-14)20-11-2-3-12-20/h4-10H,2-3,11-12H2,1H3,(H,19,22)
InChIKeyYIPJEXURNRZUIT-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.76
Rot. Bonds4

About 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide

2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 960700) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID960700
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-13-16(5-4-6-17(13)21(23)24)18(22)19-14-7-9-15(10-8-14)20-11-2-3-12-20/h4-10H,2-3,11-12H2,1H3,(H,19,22)
InChIKeyYIPJEXURNRZUIT-UHFFFAOYSA-N
XLogP3.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196166
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1421551
2-methyl-3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358448
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 960700) is 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide is Cc1c(C(=O)Nc2ccc(N3CCCC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is YIPJEXURNRZUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-16(5-4-6-17(13)21(23)24)18(22)19-14-7-9-15(10-8-14)20-11-2-3-12-20/h4-10H,2-3,11-12H2,1H3,(H,19,22).
What are the key properties of 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 325.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 960700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).