N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide

C25H33NO6S — CID 9498498

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33NO6S/c1-4-5-6-14-32-22-10-8-20(9-11-22)25(27)26(21-13-15-33(28,29)18-21)17-19-7-12-23(30-2)24(16-19)31-3/h7-12,16,21H,4-6,13-15,17-18H2,1-3H3/t21-/m1/s1
InChIKeyJEMKBCCPGVBDCD-OAQYLSRUSA-N
MW475.61 g/mol
LogP4.10
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide (PubChem CID 9498498) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
PubChem CID9498498
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33NO6S/c1-4-5-6-14-32-22-10-8-20(9-11-22)25(27)26(21-13-15-33(28,29)18-21)17-19-7-12-23(30-2)24(16-19)31-3/h7-12,16,21H,4-6,13-15,17-18H2,1-3H3/t21-/m1/s1
InChIKeyJEMKBCCPGVBDCD-OAQYLSRUSA-N
XLogP4.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 41301092
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18818005

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide (CID 9498498) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide?
The InChIKey is JEMKBCCPGVBDCD-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-4-5-6-14-32-22-10-8-20(9-11-22)25(27)26(21-13-15-33(28,29)18-21)17-19-7-12-23(30-2)24(16-19)31-3/h7-12,16,21H,4-6,13-15,17-18H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide has a molecular weight of 475.61 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide is sourced from PubChem (CID 9498498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).