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

C21H26N4O5 — CID 110839035

IUPACN-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCOc1ccc(OCCNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H26N4O5/c1-23-10-12-24(13-11-23)19-8-3-16(15-20(19)25(27)28)21(26)22-9-14-30-18-6-4-17(29-2)5-7-18/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyPGDHYVXGRRTCLA-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.16
Rot. Bonds8

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

N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 110839035) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID110839035
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCOc1ccc(OCCNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H26N4O5/c1-23-10-12-24(13-11-23)19-8-3-16(15-20(19)25(27)28)21(26)22-9-14-30-18-6-4-17(29-2)5-7-18/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyPGDHYVXGRRTCLA-UHFFFAOYSA-N
XLogP2.16
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803355
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839566
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60516214
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
N-[(6-methoxynaphthalen-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962073
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 110839035) is N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is COc1ccc(OCCNC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is PGDHYVXGRRTCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-23-10-12-24(13-11-23)19-8-3-16(15-20(19)25(27)28)21(26)22-9-14-30-18-6-4-17(29-2)5-7-18/h3-8,15H,9-14H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 414.46 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 110839035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).