N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C24H32N4O5 — CID 110839566

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C24H32N4O5/c1-4-32-22-9-6-18(16-23(22)33-5-2)10-11-25-24(29)19-7-8-20(21(17-19)28(30)31)27-14-12-26(3)13-15-27/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,25,29)
InChIKeySAGCOHHSLSMASX-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.12
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 110839566) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID110839566
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C24H32N4O5/c1-4-32-22-9-6-18(16-23(22)33-5-2)10-11-25-24(29)19-7-8-20(21(17-19)28(30)31)27-14-12-26(3)13-15-27/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,25,29)
InChIKeySAGCOHHSLSMASX-UHFFFAOYSA-N
XLogP3.12
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
CID 8781305
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43016530
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 110839566) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is CCOc1ccc(CCNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is SAGCOHHSLSMASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-4-32-22-9-6-18(16-23(22)33-5-2)10-11-25-24(29)19-7-8-20(21(17-19)28(30)31)27-14-12-26(3)13-15-27/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,25,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 456.54 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 110839566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).