N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide

C22H22N2O5 — CID 171913252

IUPACN-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
SMILESCNC(=O)Cc1ccc(NC(=O)c2cc3ccc(OC(C)C)cc3oc2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-13(2)28-17-9-6-15-11-18(22(27)29-19(15)12-17)21(26)24-16-7-4-14(5-8-16)10-20(25)23-3/h4-9,11-13H,10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVVCNLDJQMAJHQX-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.12
Rot. Bonds6

About N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide

N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide (PubChem CID 171913252) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
PubChem CID171913252
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
SMILESCNC(=O)Cc1ccc(NC(=O)c2cc3ccc(OC(C)C)cc3oc2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-13(2)28-17-9-6-15-11-18(22(27)29-19(15)12-17)21(26)24-16-7-4-14(5-8-16)10-20(25)23-3/h4-9,11-13H,10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVVCNLDJQMAJHQX-UHFFFAOYSA-N
XLogP3.12
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.12
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-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
7-ethoxy-2-oxo-N-(4-phenyldiazenylphenyl)chromene-3-carboxamide
CID 5262935
[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate
CID 153429300
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171907057
2-oxo-7-propan-2-yloxy-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 171388806
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171908403

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The IUPAC name of N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide (CID 171913252) is N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide.
What is the SMILES notation for N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The canonical SMILES for N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide is CNC(=O)Cc1ccc(NC(=O)c2cc3ccc(OC(C)C)cc3oc2=O)cc1.
What is the InChIKey of N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The InChIKey is VVCNLDJQMAJHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13(2)28-17-9-6-15-11-18(22(27)29-19(15)12-17)21(26)24-16-7-4-14(5-8-16)10-20(25)23-3/h4-9,11-13H,10H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide is sourced from PubChem (CID 171913252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).