N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide

C24H28N2O5 — CID 87589481

IUPACN-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(C(C)(C)N)cc3)c(=O)oc2c1OCC(C)C
InChIInChI=1S/C24H28N2O5/c1-14(2)13-30-21-19(29-5)11-6-15-12-18(23(28)31-20(15)21)22(27)26-17-9-7-16(8-10-17)24(3,4)25/h6-12,14H,13,25H2,1-5H3,(H,26,27)
InChIKeyXDBJCWOJQMKVBY-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.28
Rot. Bonds7

About N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide

N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide (PubChem CID 87589481) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide
PubChem CID87589481
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC NameN-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(C(C)(C)N)cc3)c(=O)oc2c1OCC(C)C
InChIInChI=1S/C24H28N2O5/c1-14(2)13-30-21-19(29-5)11-6-15-12-18(23(28)31-20(15)21)22(27)26-17-9-7-16(8-10-17)24(3,4)25/h6-12,14H,13,25H2,1-5H3,(H,26,27)
InChIKeyXDBJCWOJQMKVBY-UHFFFAOYSA-N
XLogP4.28
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 87690725
N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide
CID 87589006
N-[4-[[acetyl(methyl)amino]methyl]phenyl]-7-methoxy-2-oxo-8-propan-2-yloxychromene-3-carboxamide
CID 87679955
8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 87600047
8-ethoxy-7-methoxy-N-(2-methyl-4-sulfamoylphenyl)-2-oxochromene-3-carboxamide
CID 52931842
7-methoxy-N-[4-(1-nitrosoethyl)phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 90787276
N-[4-(2-amino-1-hydroxyethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87590541
N-[4-(hydroxymethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932181
7-methoxy-N-(2-methyl-4-sulfamoylphenyl)-2-oxo-8-propan-2-yloxychromene-3-carboxamide
CID 52931843
N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589202
7-hydroxy-6-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 156695952
N-[4-[1-(aminomethyl)cyclopropyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87589261

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide (CID 87589481) is N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide is COc1ccc2cc(C(=O)Nc3ccc(C(C)(C)N)cc3)c(=O)oc2c1OCC(C)C.
What is the InChIKey of N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide?
The InChIKey is XDBJCWOJQMKVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14(2)13-30-21-19(29-5)11-6-15-12-18(23(28)31-20(15)21)22(27)26-17-9-7-16(8-10-17)24(3,4)25/h6-12,14H,13,25H2,1-5H3,(H,26,27).
What are the key properties of N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide?
N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 87589481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).