3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

C21H28BrN3O4 — CID 174812608

IUPAC3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCC(Br)c1c(N2CCOCC2)oc2ccc(C(=O)N(C)CCN(C)C)cc2c1=O
InChIInChI=1S/C21H28BrN3O4/c1-14(22)18-19(26)16-13-15(20(27)24(4)8-7-23(2)3)5-6-17(16)29-21(18)25-9-11-28-12-10-25/h5-6,13-14H,7-12H2,1-4H3
InChIKeyKVOUYGIWPWOIRT-UHFFFAOYSA-N
MW466.38 g/mol
LogP2.72
Rot. Bonds6

About 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (PubChem CID 174812608) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.

Molecular Properties

Compound Name3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
PubChem CID174812608
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Name3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCC(Br)c1c(N2CCOCC2)oc2ccc(C(=O)N(C)CCN(C)C)cc2c1=O
InChIInChI=1S/C21H28BrN3O4/c1-14(22)18-19(26)16-13-15(20(27)24(4)8-7-23(2)3)5-6-17(16)29-21(18)25-9-11-28-12-10-25/h5-6,13-14H,7-12H2,1-4H3
InChIKeyKVOUYGIWPWOIRT-UHFFFAOYSA-N
XLogP2.72
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[1-(3,4-difluoro-N-methylanilino)ethyl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;hydrobromide
CID 159192367
3-iodo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 163865741
3-bromo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110753209
N-[2-(dimethylamino)ethyl]-8-(1-hydroxyethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 58235055
8-(1-bromoethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 160531552
3-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695423
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427153
N-butyl-4-chloro-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 52539969
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
(2S)-N,2-dimethyl-N-(4-morpholin-4-ylbutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 126443915
8-[1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
CID 145289333
4-amino-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 55228481

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The IUPAC name of 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (CID 174812608) is 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.
What is the SMILES notation for 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The canonical SMILES for 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is CC(Br)c1c(N2CCOCC2)oc2ccc(C(=O)N(C)CCN(C)C)cc2c1=O.
What is the InChIKey of 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The InChIKey is KVOUYGIWPWOIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-14(22)18-19(26)16-13-15(20(27)24(4)8-7-23(2)3)5-6-17(16)29-21(18)25-9-11-28-12-10-25/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide has a molecular weight of 466.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is sourced from PubChem (CID 174812608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).