4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide

C22H28N4O5 — CID 16889252

IUPAC4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H28N4O5/c1-24-10-12-25(13-11-24)17-6-4-16(5-7-17)8-9-23-22(27)18-14-20(30-2)21(31-3)15-19(18)26(28)29/h4-7,14-15H,8-13H2,1-3H3,(H,23,27)
InChIKeyXFSAQTZXZDGIKE-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.34
Rot. Bonds8

About 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide

4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide (PubChem CID 16889252) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
PubChem CID16889252
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H28N4O5/c1-24-10-12-25(13-11-24)17-6-4-16(5-7-17)8-9-23-22(27)18-14-20(30-2)21(31-3)15-19(18)26(28)29/h4-7,14-15H,8-13H2,1-3H3,(H,23,27)
InChIKeyXFSAQTZXZDGIKE-UHFFFAOYSA-N
XLogP2.34
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90558356
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
CID 36777770
4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108816
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269
2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
CID 16889747
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide (CID 16889252) is 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide is COc1cc(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide?
The InChIKey is XFSAQTZXZDGIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-24-10-12-25(13-11-24)17-6-4-16(5-7-17)8-9-23-22(27)18-14-20(30-2)21(31-3)15-19(18)26(28)29/h4-7,14-15H,8-13H2,1-3H3,(H,23,27).
What are the key properties of 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide?
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide has a molecular weight of 428.49 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 16889252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).