3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide

C23H29N3O7 — CID 55951861

IUPAC3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
SMILESCOc1ccccc1CN1CCC(NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N3O7/c1-30-18-8-6-5-7-15(18)14-25-11-9-16(10-12-25)24-23(27)17-13-19(31-2)21(32-3)22(33-4)20(17)26(28)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,27)
InChIKeyYMBNRDOPNXZCAH-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.02
Rot. Bonds9

About 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide

3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide (PubChem CID 55951861) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
PubChem CID55951861
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
SMILESCOc1ccccc1CN1CCC(NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N3O7/c1-30-18-8-6-5-7-15(18)14-25-11-9-16(10-12-25)24-23(27)17-13-19(31-2)21(32-3)22(33-4)20(17)26(28)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,27)
InChIKeyYMBNRDOPNXZCAH-UHFFFAOYSA-N
XLogP3.02
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3,4,5-trimethoxy-N-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 55952881
1-(4-methoxyphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55978323
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55952631
2-chloro-6-fluoro-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55979355
6-(furan-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55979218
5-(4-chlorophenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 55951354
N-(1-benzylpiperidin-4-yl)-2-methoxy-6-nitrobenzamide
CID 21102223
2-methoxy-N-[1-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55979600
N-(1-benzylpiperidin-4-yl)-5-iodo-2,3-dimethoxybenzamide
CID 15167711
5-ethyl-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-phenylpyrazole-4-carboxamide
CID 55951357
2-(3,4-dichlorophenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 52719023
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 12821281

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide (CID 55951861) is 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide is COc1ccccc1CN1CCC(NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
The InChIKey is YMBNRDOPNXZCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-30-18-8-6-5-7-15(18)14-25-11-9-16(10-12-25)24-23(27)17-13-19(31-2)21(32-3)22(33-4)20(17)26(28)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,27).
What are the key properties of 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide has a molecular weight of 459.50 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide is sourced from PubChem (CID 55951861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).