[1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride

C21H25ClN2O4 — CID 118622616

IUPAC[1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride
SMILESCCN(C)C(=O)Oc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-6-23(5)21(25)26-14-11-17(13(2)22(3)4)19-15-9-7-8-10-16(15)20(24)27-18(19)12-14;/h7-13H,6H2,1-5H3;1H
InChIKeyPOVCJPCXDJKDQE-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.44
Rot. Bonds4

About [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride

[1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride (PubChem CID 118622616) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride
PubChem CID118622616
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name[1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride
SMILESCCN(C)C(=O)Oc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-6-23(5)21(25)26-14-11-17(13(2)22(3)4)19-15-9-7-8-10-16(15)20(24)27-18(19)12-14;/h7-13H,6H2,1-5H3;1H
InChIKeyPOVCJPCXDJKDQE-UHFFFAOYSA-N
XLogP4.44
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate
CID 86291293
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
2-[1-(2-amino-2-oxoethoxy)-6-oxobenzo[c]chromen-3-yl]oxyacetamide
CID 726147
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CID 71664178
N-methyl-N-(6-oxobenzo[c]chromen-3-yl)acetamide
CID 164598411

Frequently Asked Questions

What is the IUPAC name of [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride?
The IUPAC name of [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride (CID 118622616) is [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride.
What is the SMILES notation for [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride?
The canonical SMILES for [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride is CCN(C)C(=O)Oc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12.Cl.
What is the InChIKey of [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride?
The InChIKey is POVCJPCXDJKDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c1-6-23(5)21(25)26-14-11-17(13(2)22(3)4)19-15-9-7-8-10-16(15)20(24)27-18(19)12-14;/h7-13H,6H2,1-5H3;1H.
What are the key properties of [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride?
[1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 118622616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).