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

C26H36N2O4S — CID 18879880

IUPAC3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(N(CC)CC)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C26H36N2O4S/c1-4-7-16-32-25-10-8-9-22(18-25)26(29)28(24-15-17-33(30,31)20-24)19-21-11-13-23(14-12-21)27(5-2)6-3/h8-14,18,24H,4-7,15-17,19-20H2,1-3H3
InChIKeyLGHBOIGNVUWMNH-UHFFFAOYSA-N
MW472.65 g/mol
LogP4.54
Rot. Bonds11

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

3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 18879880) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID18879880
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(N(CC)CC)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C26H36N2O4S/c1-4-7-16-32-25-10-8-9-22(18-25)26(29)28(24-15-17-33(30,31)20-24)19-21-11-13-23(14-12-21)27(5-2)6-3/h8-14,18,24H,4-7,15-17,19-20H2,1-3H3
InChIKeyLGHBOIGNVUWMNH-UHFFFAOYSA-N
XLogP4.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.54
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-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
CID 18818145
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
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]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 18879880) is 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is CCCCOc1cccc(C(=O)N(Cc2ccc(N(CC)CC)cc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is LGHBOIGNVUWMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-4-7-16-32-25-10-8-9-22(18-25)26(29)28(24-15-17-33(30,31)20-24)19-21-11-13-23(14-12-21)27(5-2)6-3/h8-14,18,24H,4-7,15-17,19-20H2,1-3H3.
What are the key properties of 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 472.65 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 18879880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).