benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate

C22H24N2O5 — CID 87265987

IUPACbenzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
SMILESCc1c(OCCN(C)C)ccc2cc(NC(=O)OCc3ccccc3)c(=O)oc12
InChIInChI=1S/C22H24N2O5/c1-15-19(27-12-11-24(2)3)10-9-17-13-18(21(25)29-20(15)17)23-22(26)28-14-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)
InChIKeyBQJADPOHNSSDCF-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.79
Rot. Bonds7

About benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate

benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate (PubChem CID 87265987) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
PubChem CID87265987
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namebenzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
SMILESCc1c(OCCN(C)C)ccc2cc(NC(=O)OCc3ccccc3)c(=O)oc12
InChIInChI=1S/C22H24N2O5/c1-15-19(27-12-11-24(2)3)10-9-17-13-18(21(25)29-20(15)17)23-22(26)28-14-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)
InChIKeyBQJADPOHNSSDCF-UHFFFAOYSA-N
XLogP3.79
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamate
CID 53260576
[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate
CID 53261523
benzyl N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]carbamate
CID 118343797
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
CID 54577222
N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 46873405
benzyl N-(7-hydroxy-2-oxochromen-3-yl)carbamate
CID 10733792
N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540515
benzyl N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-benzyl-2-oxochromen-3-yl]carbamate
CID 25140542
benzyl N-[7-[[(3aS,4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxo-8-phenylchromen-3-yl]carbamate
CID 87265591
ethyl 6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyran-3-carboxylate
CID 10596732
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate?
The IUPAC name of benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate (CID 87265987) is benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate is Cc1c(OCCN(C)C)ccc2cc(NC(=O)OCc3ccccc3)c(=O)oc12.
What is the InChIKey of benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate?
The InChIKey is BQJADPOHNSSDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15-19(27-12-11-24(2)3)10-9-17-13-18(21(25)29-20(15)17)23-22(26)28-14-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,23,26).
What are the key properties of benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate?
benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate has a molecular weight of 396.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate is sourced from PubChem (CID 87265987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).