N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide

C18H29N3O3S — CID 109026566

IUPACN-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCNC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H29N3O3S/c1-4-21(5-2)16-6-7-17(14(3)12-16)20-18(22)8-10-19-15-9-11-25(23,24)13-15/h6-7,12,15,19H,4-5,8-11,13H2,1-3H3,(H,20,22)
InChIKeyNCSKBATUHUWFBF-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.95
Rot. Bonds8

About N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide

N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide (PubChem CID 109026566) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
PubChem CID109026566
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCNC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H29N3O3S/c1-4-21(5-2)16-6-7-17(14(3)12-16)20-18(22)8-10-19-15-9-11-25(23,24)13-15/h6-7,12,15,19H,4-5,8-11,13H2,1-3H3,(H,20,22)
InChIKeyNCSKBATUHUWFBF-UHFFFAOYSA-N
XLogP1.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026478
3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989865
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 108992892
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 109028692
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026542
N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide
CID 109012165
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
3-[acetyl(cyclohexyl)amino]-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 113116691
N-[4-(diethylamino)-2-methylphenyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109020065
N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949072
N-[4-(diethylamino)-2-methylphenyl]-3-[(2-methylphenyl)methylamino]propanamide
CID 109019401

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide (CID 109026566) is N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide is CCN(CC)c1ccc(NC(=O)CCNC2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The InChIKey is NCSKBATUHUWFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-4-21(5-2)16-6-7-17(14(3)12-16)20-18(22)8-10-19-15-9-11-25(23,24)13-15/h6-7,12,15,19H,4-5,8-11,13H2,1-3H3,(H,20,22).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide has a molecular weight of 367.52 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide is sourced from PubChem (CID 109026566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).