2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride

C21H23ClN2O4 — CID 172897097

IUPAC2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride
SMILESCc1ccc(OCCN)c(C(=O)Nc2cc3c(C)cc(=O)oc3cc2C)c1.Cl
InChIInChI=1S/C21H22N2O4.ClH/c1-12-4-5-18(26-7-6-22)16(8-12)21(25)23-17-11-15-13(2)10-20(24)27-19(15)9-14(17)3;/h4-5,8-11H,6-7,22H2,1-3H3,(H,23,25);1H
InChIKeyNWXFKCXBIAXTHU-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.73
Rot. Bonds5

About 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride

2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride (PubChem CID 172897097) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride
PubChem CID172897097
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride
SMILESCc1ccc(OCCN)c(C(=O)Nc2cc3c(C)cc(=O)oc3cc2C)c1.Cl
InChIInChI=1S/C21H22N2O4.ClH/c1-12-4-5-18(26-7-6-22)16(8-12)21(25)23-17-11-15-13(2)10-20(24)27-19(15)9-14(17)3;/h4-5,8-11H,6-7,22H2,1-3H3,(H,23,25);1H
InChIKeyNWXFKCXBIAXTHU-UHFFFAOYSA-N
XLogP3.73
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.73
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

2-[3-(2-aminoethoxy)phenyl]-N-(4,7-dimethyl-2-oxochromen-6-yl)acetamide
CID 172661854
N-(4,7-dimethyl-2-oxochromen-6-yl)-1H-pyrrole-2-carboxamide
CID 50969470
N-(4,7-dimethyl-2-oxochromen-6-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 50951029
3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide
CID 1234118
2-(2-aminoethoxy)-5-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 118764914
N-[5-(aminomethyl)-2-methylphenyl]-2-methoxy-5-methylbenzamide
CID 62505777
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(2-chloro-4-methylphenyl)acetamide
CID 4823620
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-2-ethoxy-5-methylbenzamide
CID 167958385
2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid
CID 12906975
N-(2,5-dimethylphenyl)-2-propoxybenzamide
CID 4947833
N-(4,7-dimethyl-2-oxochromen-6-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 50965624
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride?
The IUPAC name of 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride (CID 172897097) is 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride is Cc1ccc(OCCN)c(C(=O)Nc2cc3c(C)cc(=O)oc3cc2C)c1.Cl.
What is the InChIKey of 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride?
The InChIKey is NWXFKCXBIAXTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4.ClH/c1-12-4-5-18(26-7-6-22)16(8-12)21(25)23-17-11-15-13(2)10-20(24)27-19(15)9-14(17)3;/h4-5,8-11H,6-7,22H2,1-3H3,(H,23,25);1H.
What are the key properties of 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride?
2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride is sourced from PubChem (CID 172897097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).