3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride

C17H20BrClN2O3 — CID 119423619

IUPAC3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
SMILESCc1c(C(=O)N2CCC(CN)CC2)c(=O)oc2ccc(Br)cc12.Cl
InChIInChI=1S/C17H19BrN2O3.ClH/c1-10-13-8-12(18)2-3-14(13)23-17(22)15(10)16(21)20-6-4-11(9-19)5-7-20;/h2-3,8,11H,4-7,9,19H2,1H3;1H
InChIKeyAEXYDPFKLVNUMG-UHFFFAOYSA-N
MW415.72 g/mol
LogP3.10
Rot. Bonds2

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

3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride (PubChem CID 119423619) has the molecular formula C17H20BrClN2O3 and a molecular weight of 415.72 g/mol. Its IUPAC name is 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
PubChem CID119423619
Molecular FormulaC17H20BrClN2O3
Molecular Weight415.72 g/mol
Exact Mass414.03
IUPAC Name3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
SMILESCc1c(C(=O)N2CCC(CN)CC2)c(=O)oc2ccc(Br)cc12.Cl
InChIInChI=1S/C17H19BrN2O3.ClH/c1-10-13-8-12(18)2-3-14(13)23-17(22)15(10)16(21)20-6-4-11(9-19)5-7-20;/h2-3,8,11H,4-7,9,19H2,1H3;1H
InChIKeyAEXYDPFKLVNUMG-UHFFFAOYSA-N
XLogP3.10
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 53.10
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-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
CID 119519398
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
3-(4-aminopiperidine-1-carbonyl)-4-methylchromen-2-one;hydrochloride
CID 119375931
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
[4-(aminomethyl)piperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107939826
N-(3-aminopropyl)-6-bromo-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119407472
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
N-(3-amino-2-methylpropyl)-6-bromo-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119997583
[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 60550137
6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one
CID 99707180

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride?
The IUPAC name of 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride (CID 119423619) is 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride is Cc1c(C(=O)N2CCC(CN)CC2)c(=O)oc2ccc(Br)cc12.Cl.
What is the InChIKey of 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride?
The InChIKey is AEXYDPFKLVNUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3.ClH/c1-10-13-8-12(18)2-3-14(13)23-17(22)15(10)16(21)20-6-4-11(9-19)5-7-20;/h2-3,8,11H,4-7,9,19H2,1H3;1H.
What are the key properties of 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride?
3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride has a molecular weight of 415.72 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 119423619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).