3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one

C18H21BrN2O3 — CID 119519398

IUPAC3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
SMILESCc1c(C(=O)N2CCC(C(C)N)CC2)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C18H21BrN2O3/c1-10-14-9-13(19)3-4-15(14)24-18(23)16(10)17(22)21-7-5-12(6-8-21)11(2)20/h3-4,9,11-12H,5-8,20H2,1-2H3
InChIKeyVARIGRIPKHSAJN-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.06
Rot. Bonds2

About 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one

3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one (PubChem CID 119519398) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
PubChem CID119519398
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
SMILESCc1c(C(=O)N2CCC(C(C)N)CC2)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C18H21BrN2O3/c1-10-14-9-13(19)3-4-15(14)24-18(23)16(10)17(22)21-7-5-12(6-8-21)11(2)20/h3-4,9,11-12H,5-8,20H2,1-2H3
InChIKeyVARIGRIPKHSAJN-UHFFFAOYSA-N
XLogP3.06
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
CID 119423619
6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
CID 119491505
(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112580
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119518615
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103806414
3-(4-aminopiperidine-1-carbonyl)-4-methylchromen-2-one;hydrochloride
CID 119375931
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2,6-difluorophenyl)methanone;hydrochloride
CID 119517716
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone
CID 119519300
6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one
CID 99707180
[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119519468

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one?
The IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one (CID 119519398) is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one.
What is the SMILES notation for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one?
The canonical SMILES for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one is Cc1c(C(=O)N2CCC(C(C)N)CC2)c(=O)oc2ccc(Br)cc12.
What is the InChIKey of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one?
The InChIKey is VARIGRIPKHSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-10-14-9-13(19)3-4-15(14)24-18(23)16(10)17(22)21-7-5-12(6-8-21)11(2)20/h3-4,9,11-12H,5-8,20H2,1-2H3.
What are the key properties of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one?
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one has a molecular weight of 393.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one is sourced from PubChem (CID 119519398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).