ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate

C18H21ClN2O5 — CID 8799739

IUPACethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C18H21ClN2O5/c1-4-21(10-16(22)20-18(24)25-5-2)9-12-7-17(23)26-15-6-11(3)14(19)8-13(12)15/h6-8H,4-5,9-10H2,1-3H3,(H,20,22,24)
InChIKeyUNPWHBQUEJMGTA-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.85
Rot. Bonds6

About ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate

ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate (PubChem CID 8799739) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate
PubChem CID8799739
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Nameethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C18H21ClN2O5/c1-4-21(10-16(22)20-18(24)25-5-2)9-12-7-17(23)26-15-6-11(3)14(19)8-13(12)15/h6-8H,4-5,9-10H2,1-3H3,(H,20,22,24)
InChIKeyUNPWHBQUEJMGTA-UHFFFAOYSA-N
XLogP2.85
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.85
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

6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
CID 78787562
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
N-ethyl-2-[ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]amino]acetamide
CID 9433203
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
N-ethyl-2-[ethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]amino]acetamide
CID 9433163
2-[ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]amino]-N-propan-2-ylacetamide
CID 8906572
2-[(6,7-dimethyl-2-oxochromen-4-yl)methyl-propylamino]-N-(2-methoxyphenyl)acetamide
CID 9168558
N-(4-acetamidophenyl)-2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 55354601
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262853
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate (CID 8799739) is ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)Cc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate?
The InChIKey is UNPWHBQUEJMGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-4-21(10-16(22)20-18(24)25-5-2)9-12-7-17(23)26-15-6-11(3)14(19)8-13(12)15/h6-8H,4-5,9-10H2,1-3H3,(H,20,22,24).
What are the key properties of ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate?
ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate has a molecular weight of 380.83 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate is sourced from PubChem (CID 8799739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).