N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide

C19H30N4O4S — CID 111271973

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H30N4O4S/c1-4-20-19(23(2)13-15-5-7-17(27-3)8-6-15)21-11-9-18(24)22-16-10-12-28(25,26)14-16/h5-8,16H,4,9-14H2,1-3H3,(H,20,21)(H,22,24)
InChIKeyZZLQMHBNWSIUTR-UHFFFAOYSA-N
MW410.54 g/mol
LogP0.79
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide (PubChem CID 111271973) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
PubChem CID111271973
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H30N4O4S/c1-4-20-19(23(2)13-15-5-7-17(27-3)8-6-15)21-11-9-18(24)22-16-10-12-28(25,26)14-16/h5-8,16H,4,9-14H2,1-3H3,(H,20,21)(H,22,24)
InChIKeyZZLQMHBNWSIUTR-UHFFFAOYSA-N
XLogP0.79
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.79
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

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
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111307121
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
N-cyclopropyl-4-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111271659
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111285600
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111275319
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide (CID 111271973) is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide?
The InChIKey is ZZLQMHBNWSIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-4-20-19(23(2)13-15-5-7-17(27-3)8-6-15)21-11-9-18(24)22-16-10-12-28(25,26)14-16/h5-8,16H,4,9-14H2,1-3H3,(H,20,21)(H,22,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide has a molecular weight of 410.54 g/mol, XLogP of 0.79, 8 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-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide is sourced from PubChem (CID 111271973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).