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

C21H24N2O4 — CID 86291293

IUPAC[1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cc([C@@H](C)N(C)C)c2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C21H24N2O4/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/t13-/m1/s1
InChIKeyMHJSTVGCJSASLZ-CYBMUJFWSA-N
MW368.43 g/mol
LogP4.02
Rot. Bonds4

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

[1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate (PubChem CID 86291293) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate
PubChem CID86291293
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cc([C@@H](C)N(C)C)c2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C21H24N2O4/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/t13-/m1/s1
InChIKeyMHJSTVGCJSASLZ-CYBMUJFWSA-N
XLogP4.02
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.02
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

3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10553699
Xanthostigmine
CID 10765787
3-{[ethyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate
CID 10647656
3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-methylcarbamate
CID 10672184
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propan-2-yl)amino)methyl]phenyl N-methylcarbamate
CID 10695859
3-{[methyl({7-[(9-oxo-9H-xanthen-3-yl)oxy]heptyl})amino]methyl}phenyl N-methylcarbamate
CID 10896395
3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10507720
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10529304
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10840993
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1554692
3-{[methyl({6-[(9-oxo-9H-xanthen-3-yl)oxy]hexyl})amino]methyl}phenyl N-methylcarbamate
CID 10097011
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propyl)amino)methyl]phenyl N-methylcarbamate hydrochloride
CID 10553759

Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate (CID 86291293) is [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1cc([C@@H](C)N(C)C)c2c(c1)oc(=O)c1ccccc12.
What is the InChIKey of [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate?
The InChIKey is MHJSTVGCJSASLZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N2O4/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/t13-/m1/s1.
What are the key properties of [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate?
[1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate has a molecular weight of 368.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-1-(dimethylamino)ethyl]-6-oxobenzo[c]chromen-3-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 86291293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).