8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide

C20H26BrN3O4 — CID 58234986

IUPAC8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCC(Br)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C20H26BrN3O4/c1-13(21)15-10-14(20(26)22-4-5-23(2)3)11-16-17(25)12-18(28-19(15)16)24-6-8-27-9-7-24/h10-13H,4-9H2,1-3H3,(H,22,26)
InChIKeyCWCFHKPEQTUHQO-UHFFFAOYSA-N
MW452.35 g/mol
LogP2.38
Rot. Bonds6

About 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide

8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide (PubChem CID 58234986) has the molecular formula C20H26BrN3O4 and a molecular weight of 452.35 g/mol. Its IUPAC name is 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide.

Molecular Properties

Compound Name8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
PubChem CID58234986
Molecular FormulaC20H26BrN3O4
Molecular Weight452.35 g/mol
Exact Mass451.11
IUPAC Name8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCC(Br)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C20H26BrN3O4/c1-13(21)15-10-14(20(26)22-4-5-23(2)3)11-16-17(25)12-18(28-19(15)16)24-6-8-27-9-7-24/h10-13H,4-9H2,1-3H3,(H,22,26)
InChIKeyCWCFHKPEQTUHQO-UHFFFAOYSA-N
XLogP2.38
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The IUPAC name of 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide (CID 58234986) is 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide.
What is the SMILES notation for 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The canonical SMILES for 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide is CC(Br)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12.
What is the InChIKey of 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The InChIKey is CWCFHKPEQTUHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O4/c1-13(21)15-10-14(20(26)22-4-5-23(2)3)11-16-17(25)12-18(28-19(15)16)24-6-8-27-9-7-24/h10-13H,4-9H2,1-3H3,(H,22,26).
What are the key properties of 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide has a molecular weight of 452.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide is sourced from PubChem (CID 58234986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).