N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

C19H30N4O4S — CID 111589504

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C19H30N4O4S/c1-14-4-5-15(12-17(14)27-3)6-9-21-19(20-2)22-10-7-18(24)23-16-8-11-28(25,26)13-16/h4-5,12,16H,6-11,13H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyVRAOEZFDSSATBS-UHFFFAOYSA-N
MW410.54 g/mol
LogP0.40
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111589504) 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-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111589504
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C19H30N4O4S/c1-14-4-5-15(12-17(14)27-3)6-9-21-19(20-2)22-10-7-18(24)23-16-8-11-28(25,26)13-16/h4-5,12,16H,6-11,13H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyVRAOEZFDSSATBS-UHFFFAOYSA-N
XLogP0.40
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.40
H-Bond Donors ≤ 53
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-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111589795
N-cyclopropyl-4-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111588966
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026297
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111589396
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111140559
1-cyclohexyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589368

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111589504) is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is VRAOEZFDSSATBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-14-4-5-15(12-17(14)27-3)6-9-21-19(20-2)22-10-7-18(24)23-16-8-11-28(25,26)13-16/h4-5,12,16H,6-11,13H2,1-3H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 410.54 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 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-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111589504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).