N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride

C18H21ClN2O4 — CID 154212259

IUPACN-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride
SMILESCc1c(CCN2CCOCC2)c(=O)oc2cc(N(C)C(=O)Cl)ccc12
InChIInChI=1S/C18H21ClN2O4/c1-12-14-4-3-13(20(2)18(19)23)11-16(14)25-17(22)15(12)5-6-21-7-9-24-10-8-21/h3-4,11H,5-10H2,1-2H3
InChIKeyADFUDMFLYLOWBN-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.77
Rot. Bonds4

About N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride

N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride (PubChem CID 154212259) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride
PubChem CID154212259
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC NameN-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride
SMILESCc1c(CCN2CCOCC2)c(=O)oc2cc(N(C)C(=O)Cl)ccc12
InChIInChI=1S/C18H21ClN2O4/c1-12-14-4-3-13(20(2)18(19)23)11-16(14)25-17(22)15(12)5-6-21-7-9-24-10-8-21/h3-4,11H,5-10H2,1-2H3
InChIKeyADFUDMFLYLOWBN-UHFFFAOYSA-N
XLogP2.77
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride (CID 154212259) is N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride is Cc1c(CCN2CCOCC2)c(=O)oc2cc(N(C)C(=O)Cl)ccc12.
What is the InChIKey of N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride?
The InChIKey is ADFUDMFLYLOWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-12-14-4-3-13(20(2)18(19)23)11-16(14)25-17(22)15(12)5-6-21-7-9-24-10-8-21/h3-4,11H,5-10H2,1-2H3.
What are the key properties of N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride?
N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride has a molecular weight of 364.83 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride is sourced from PubChem (CID 154212259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).