N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

C14H19N3O4S — CID 108518961

IUPACN-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESNCc1cccc(CNC(=O)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19N3O4S/c15-7-10-2-1-3-11(6-10)8-16-13(18)14(19)17-12-4-5-22(20,21)9-12/h1-3,6,12H,4-5,7-9,15H2,(H,16,18)(H,17,19)
InChIKeyQNVYWFOAUPHXCA-UHFFFAOYSA-N
MW325.39 g/mol
LogP-0.94
Rot. Bonds4

About N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108518961) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108518961
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESNCc1cccc(CNC(=O)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19N3O4S/c15-7-10-2-1-3-11(6-10)8-16-13(18)14(19)17-12-4-5-22(20,21)9-12/h1-3,6,12H,4-5,7-9,15H2,(H,16,18)(H,17,19)
InChIKeyQNVYWFOAUPHXCA-UHFFFAOYSA-N
XLogP-0.94
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide
CID 108518237
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
N-[[3-(aminomethyl)phenyl]methyl]-N'-(1-benzylpiperidin-4-yl)oxamide
CID 108519062
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 106485172
1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135309
N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-methylcyclohexyl)oxamide
CID 108518943
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097427
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
N-[[3-(aminomethyl)phenyl]methyl]-N'-(piperidine-4-carbonyl)oxamide
CID 108519038

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (CID 108518961) is N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is NCc1cccc(CNC(=O)C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is QNVYWFOAUPHXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c15-7-10-2-1-3-11(6-10)8-16-13(18)14(19)17-12-4-5-22(20,21)9-12/h1-3,6,12H,4-5,7-9,15H2,(H,16,18)(H,17,19).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 325.39 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108518961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).