N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide

C22H22N2O3 — CID 35164721

IUPACN-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
SMILESC=CCN(Cc1ccccc1)Cc1cc(=O)oc2cc(NC(C)=O)ccc12
InChIInChI=1S/C22H22N2O3/c1-3-11-24(14-17-7-5-4-6-8-17)15-18-12-22(26)27-21-13-19(23-16(2)25)9-10-20(18)21/h3-10,12-13H,1,11,14-15H2,2H3,(H,23,25)
InChIKeyVYJFMZGQEDDBDN-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.94
Rot. Bonds7

About N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide

N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide (PubChem CID 35164721) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
PubChem CID35164721
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
SMILESC=CCN(Cc1ccccc1)Cc1cc(=O)oc2cc(NC(C)=O)ccc12
InChIInChI=1S/C22H22N2O3/c1-3-11-24(14-17-7-5-4-6-8-17)15-18-12-22(26)27-21-13-19(23-16(2)25)9-10-20(18)21/h3-10,12-13H,1,11,14-15H2,2H3,(H,23,25)
InChIKeyVYJFMZGQEDDBDN-UHFFFAOYSA-N
XLogP3.94
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide
CID 18191566
2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide
CID 87016917
(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
CID 118954351
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
CID 16575866
N-[4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-2-oxochromen-7-yl]acetamide
CID 109397728
N-[2-oxo-4-[(4-oxoquinazolin-3-yl)methyl]chromen-7-yl]acetamide
CID 51195257
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
CID 9297672
N-[4-[benzyl(prop-2-enyl)sulfamoyl]phenyl]acetamide
CID 7919284
2-[benzyl(prop-2-enyl)amino]-N-(4-ethylphenyl)acetamide
CID 55598658
N-[4-(2-methoxyphenyl)-2-oxochromen-7-yl]acetamide
CID 167499224

Frequently Asked Questions

What is the IUPAC name of N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide (CID 35164721) is N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide is C=CCN(Cc1ccccc1)Cc1cc(=O)oc2cc(NC(C)=O)ccc12.
What is the InChIKey of N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is VYJFMZGQEDDBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-11-24(14-17-7-5-4-6-8-17)15-18-12-22(26)27-21-13-19(23-16(2)25)9-10-20(18)21/h3-10,12-13H,1,11,14-15H2,2H3,(H,23,25).
What are the key properties of N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 362.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 35164721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).