N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide

C17H22N2O4 — CID 8767253

IUPACN-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H22N2O4/c1-17(2,3)18-15(21)10-19(4)9-11-7-16(22)23-14-8-12(20)5-6-13(11)14/h5-8,20H,9-10H2,1-4H3,(H,18,21)
InChIKeyGDVDCHHWYUTHES-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.85
Rot. Bonds4

About N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide

N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide (PubChem CID 8767253) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
PubChem CID8767253
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H22N2O4/c1-17(2,3)18-15(21)10-19(4)9-11-7-16(22)23-14-8-12(20)5-6-13(11)14/h5-8,20H,9-10H2,1-4H3,(H,18,21)
InChIKeyGDVDCHHWYUTHES-UHFFFAOYSA-N
XLogP1.85
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
N-methyl-2-[methyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 78825945
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
N-cyclopropyl-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9053292
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide (CID 8767253) is N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide is CN(CC(=O)NC(C)(C)C)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide?
The InChIKey is GDVDCHHWYUTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)18-15(21)10-19(4)9-11-7-16(22)23-14-8-12(20)5-6-13(11)14/h5-8,20H,9-10H2,1-4H3,(H,18,21).
What are the key properties of N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide?
N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide has a molecular weight of 318.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 8767253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).