3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide

C24H32N2O4S — CID 3620957

IUPAC3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C24H32N2O4S/c1-4-5-14-30-23-8-6-7-20(16-23)24(27)26(22-13-15-31(28,29)18-22)17-19-9-11-21(12-10-19)25(2)3/h6-12,16,22H,4-5,13-15,17-18H2,1-3H3
InChIKeyMHCHAGBWKIKBJL-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.76
Rot. Bonds9

About 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide

3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 3620957) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID3620957
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C24H32N2O4S/c1-4-5-14-30-23-8-6-7-20(16-23)24(27)26(22-13-15-31(28,29)18-22)17-19-9-11-21(12-10-19)25(2)3/h6-12,16,22H,4-5,13-15,17-18H2,1-3H3
InChIKeyMHCHAGBWKIKBJL-UHFFFAOYSA-N
XLogP3.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
Arylaminoethyl amide, 8l
CID 23648355
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-methylphenoxy)acetamide
CID 662327
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-methoxybenzamide
CID 662417
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3-methoxybenzamide
CID 662566
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3,4,5-trimethoxybenzamide
CID 662843
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenoxyacetamide
CID 663101
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-ethoxybenzamide
CID 663306
N-[4-(diethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5-trimethoxybenzamide
CID 664698
N-{2-[(2-furylmethyl)thio]ethyl}-4-[methyl(methylsulfonyl)amino]benzamide
CID 1728994
4-(Benzyl-methanesulfonyl-amino)-N-[2-(furan-2-ylmethylsulfanyl)-ethyl]-benzamide
CID 2289653
N-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]-N-methylbenzamide
CID 3237396

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 3620957) is 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is CCCCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is MHCHAGBWKIKBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-4-5-14-30-23-8-6-7-20(16-23)24(27)26(22-13-15-31(28,29)18-22)17-19-9-11-21(12-10-19)25(2)3/h6-12,16,22H,4-5,13-15,17-18H2,1-3H3.
What are the key properties of 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 444.60 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 3620957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).