N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide

C22H20N2O3 — CID 162405947

IUPACN-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)N(Cc1ccccc1)Cc1cc2ccccc2oc1=O
InChIInChI=1S/C22H20N2O3/c1-2-12-23-14-21(25)24(15-17-8-4-3-5-9-17)16-19-13-18-10-6-7-11-20(18)27-22(19)26/h1,3-11,13,23H,12,14-16H2
InChIKeyAYJRFIWQVXLQAO-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.54
Rot. Bonds7

About N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide

N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 162405947) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide
PubChem CID162405947
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)N(Cc1ccccc1)Cc1cc2ccccc2oc1=O
InChIInChI=1S/C22H20N2O3/c1-2-12-23-14-21(25)24(15-17-8-4-3-5-9-17)16-19-13-18-10-6-7-11-20(18)27-22(19)26/h1,3-11,13,23H,12,14-16H2
InChIKeyAYJRFIWQVXLQAO-UHFFFAOYSA-N
XLogP2.54
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-propyl-2-(prop-2-ynylamino)acetamide
CID 78915073
1-(1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736946
N-benzyl-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1432995
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
N,N-bis(furan-2-ylmethyl)-2-(prop-2-ynylamino)acetamide
CID 78915168
N-benzyl-N-ethyl-1-benzofuran-2-carboxamide
CID 110698803
N',N'-dibenzyl-2-oxochromene-3-carbohydrazide
CID 9293863
N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 60646228
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
3-(hydroxymethyl)chromen-2-one
CID 22921481
N-benzyl-N-(3-methyl-2-oxobutyl)-2-[(3-methyl-2-oxobutyl)amino]acetamide
CID 59118974
N-methyl-N-(2-phenylethyl)-2-(prop-2-ynylamino)acetamide
CID 79287307

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide (CID 162405947) is N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)N(Cc1ccccc1)Cc1cc2ccccc2oc1=O.
What is the InChIKey of N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is AYJRFIWQVXLQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-2-12-23-14-21(25)24(15-17-8-4-3-5-9-17)16-19-13-18-10-6-7-11-20(18)27-22(19)26/h1,3-11,13,23H,12,14-16H2.
What are the key properties of N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide?
N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 360.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-oxochromen-3-yl)methyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 162405947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).