N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide

C21H22N2O3 — CID 154578174

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(C)c1ccc(C(N)CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)14-7-9-15(10-8-14)18(22)12-23-20(24)17-11-16-5-3-4-6-19(16)26-21(17)25/h3-11,13,18H,12,22H2,1-2H3,(H,23,24)
InChIKeyKURVNJJIROCMHR-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.35
Rot. Bonds5

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 154578174) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID154578174
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(C)c1ccc(C(N)CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)14-7-9-15(10-8-14)18(22)12-23-20(24)17-11-16-5-3-4-6-19(16)26-21(17)25/h3-11,13,18H,12,22H2,1-2H3,(H,23,24)
InChIKeyKURVNJJIROCMHR-UHFFFAOYSA-N
XLogP3.35
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
N-[(2S)-2-amino-2-phenylethyl]-1-benzofuran-2-carboxamide
CID 150997977
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate
CID 19179789
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 41318549
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
N-[2-(2-hydroxypropylamino)ethyl]-2-oxochromene-3-carboxamide
CID 104593757
2-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 119525343
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
2-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-3-carboxamide
CID 24624978
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 90598012

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide (CID 154578174) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide is CC(C)c1ccc(C(N)CNC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is KURVNJJIROCMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(2)14-7-9-15(10-8-14)18(22)12-23-20(24)17-11-16-5-3-4-6-19(16)26-21(17)25/h3-11,13,18H,12,22H2,1-2H3,(H,23,24).
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 154578174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).