N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C23H30N2O8 — CID 55706342

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCCCCOc1ccc(CNC(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C23H30N2O8/c1-5-6-9-32-19-8-7-16(12-20(19)30-3)15-24-23(26)17-13-21(31-4)22(33-11-10-29-2)14-18(17)25(27)28/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H,24,26)
InChIKeyJNSGTSAQIGXWJS-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.75
Rot. Bonds14

About N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55706342) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55706342
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCCCCOc1ccc(CNC(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C23H30N2O8/c1-5-6-9-32-19-8-7-16(12-20(19)30-3)15-24-23(26)17-13-21(31-4)22(33-11-10-29-2)14-18(17)25(27)28/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H,24,26)
InChIKeyJNSGTSAQIGXWJS-UHFFFAOYSA-N
XLogP3.75
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide
CID 55746037
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55621197
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 39971484
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 39971385
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55706342) is N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is CCCCOc1ccc(CNC(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is JNSGTSAQIGXWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O8/c1-5-6-9-32-19-8-7-16(12-20(19)30-3)15-24-23(26)17-13-21(31-4)22(33-11-10-29-2)14-18(17)25(27)28/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H,24,26).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 462.50 g/mol, XLogP of 3.75, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55706342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).