3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide

C23H30N4O3 — CID 55662809

IUPAC3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)c3cccc(C)c3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C23H30N4O3/c1-17-6-4-8-20(16-17)26-14-12-25(13-15-26)11-10-19(3)24-23(28)21-9-5-7-18(2)22(21)27(29)30/h4-9,16,19H,10-15H2,1-3H3,(H,24,28)
InChIKeyYCWLSEPUAQYOTO-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.54
Rot. Bonds7

About 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide

3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide (PubChem CID 55662809) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
PubChem CID55662809
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)c3cccc(C)c3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C23H30N4O3/c1-17-6-4-8-20(16-17)26-14-12-25(13-15-26)11-10-19(3)24-23(28)21-9-5-7-18(2)22(21)27(29)30/h4-9,16,19H,10-15H2,1-3H3,(H,24,28)
InChIKeyYCWLSEPUAQYOTO-UHFFFAOYSA-N
XLogP3.54
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

1-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-oxoquinoline-4-carboxamide
CID 55762459
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55662841
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55662691
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
CID 55680864
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
2-methyl-N-[4-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopentan-2-yl]benzamide
CID 55624203

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide (CID 55662809) is 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide is Cc1cccc(N2CCN(CCC(C)NC(=O)c3cccc(C)c3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide?
The InChIKey is YCWLSEPUAQYOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17-6-4-8-20(16-17)26-14-12-25(13-15-26)11-10-19(3)24-23(28)21-9-5-7-18(2)22(21)27(29)30/h4-9,16,19H,10-15H2,1-3H3,(H,24,28).
What are the key properties of 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide?
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide has a molecular weight of 410.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 55662809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).