N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C20H24N4O4 — CID 17493869

IUPACN-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H24N4O4/c1-22-9-11-23(12-10-22)18-8-5-16(13-19(18)24(26)27)20(25)21-14-15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyNYLGECFEQCCHBA-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.29
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 17493869) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID17493869
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H24N4O4/c1-22-9-11-23(12-10-22)18-8-5-16(13-19(18)24(26)27)20(25)21-14-15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyNYLGECFEQCCHBA-UHFFFAOYSA-N
XLogP2.29
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
N-[(6-methoxynaphthalen-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962073
4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
CID 42008152
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839566
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341521
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 17493869) is N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is COc1ccc(CNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is NYLGECFEQCCHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-22-9-11-23(12-10-22)18-8-5-16(13-19(18)24(26)27)20(25)21-14-15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,21,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 17493869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).