N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide

C18H28N4O4S — CID 111271435

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C18H28N4O4S/c1-19-18(22(2)12-14-4-6-16(26-3)7-5-14)20-10-8-17(23)21-15-9-11-27(24,25)13-15/h4-7,15H,8-13H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyMTKALHIAXLFTQW-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.40
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide (PubChem CID 111271435) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
PubChem CID111271435
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C18H28N4O4S/c1-19-18(22(2)12-14-4-6-16(26-3)7-5-14)20-10-8-17(23)21-15-9-11-27(24,25)13-15/h4-7,15H,8-13H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyMTKALHIAXLFTQW-UHFFFAOYSA-N
XLogP0.40
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111271973
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272787
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109423984
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111283099
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]propanamide
CID 111289311
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
CID 110951957

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide (CID 111271435) is N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The InChIKey is MTKALHIAXLFTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-19-18(22(2)12-14-4-6-16(26-3)7-5-14)20-10-8-17(23)21-15-9-11-27(24,25)13-15/h4-7,15H,8-13H2,1-3H3,(H,19,20)(H,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide has a molecular weight of 396.51 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111271435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).