2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide

C22H31ClN2O5 — CID 102440671

IUPAC2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
SMILESCc1c(CC(=O)NCCOCCOCCCCCCCl)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C22H31ClN2O5/c1-16-18-7-6-17(24)14-20(18)30-22(27)19(16)15-21(26)25-9-11-29-13-12-28-10-5-3-2-4-8-23/h6-7,14H,2-5,8-13,15,24H2,1H3,(H,25,26)
InChIKeyIWZGQOPYOAZLIW-UHFFFAOYSA-N
MW438.95 g/mol
LogP3.17
Rot. Bonds14

About 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide

2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide (PubChem CID 102440671) has the molecular formula C22H31ClN2O5 and a molecular weight of 438.95 g/mol. Its IUPAC name is 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
PubChem CID102440671
Molecular FormulaC22H31ClN2O5
Molecular Weight438.95 g/mol
Exact Mass438.19
IUPAC Name2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
SMILESCc1c(CC(=O)NCCOCCOCCCCCCCl)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C22H31ClN2O5/c1-16-18-7-6-17(24)14-20(18)30-22(27)19(16)15-21(26)25-9-11-29-13-12-28-10-5-3-2-4-8-23/h6-7,14H,2-5,8-13,15,24H2,1H3,(H,25,26)
InChIKeyIWZGQOPYOAZLIW-UHFFFAOYSA-N
XLogP3.17
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide
CID 25007275
[2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate
CID 86305256
(2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 139600270
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate
CID 23669909
3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
CID 162559530
2-(5-amino-2-pyridinyl)-N-(2-butoxyethyl)acetamide
CID 107338236
N-(2-methoxyethyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
CID 4967923

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?
The IUPAC name of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide (CID 102440671) is 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?
The canonical SMILES for 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide is Cc1c(CC(=O)NCCOCCOCCCCCCCl)c(=O)oc2cc(N)ccc12.
What is the InChIKey of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?
The InChIKey is IWZGQOPYOAZLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O5/c1-16-18-7-6-17(24)14-20(18)30-22(27)19(16)15-21(26)25-9-11-29-13-12-28-10-5-3-2-4-8-23/h6-7,14H,2-5,8-13,15,24H2,1H3,(H,25,26).
What are the key properties of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide has a molecular weight of 438.95 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 102440671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).