3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride

C17H21ClN2O3 — CID 119594343

IUPAC3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1.Cl
InChIInChI=1S/C17H20N2O3.ClH/c1-11(18)13-6-4-8-19(10-13)16(20)14-9-12-5-2-3-7-15(12)22-17(14)21;/h2-3,5,7,9,11,13H,4,6,8,10,18H2,1H3;1H
InChIKeyDOGXTEVOWXBHGH-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.41
Rot. Bonds2

About 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride

3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride (PubChem CID 119594343) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride
PubChem CID119594343
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1.Cl
InChIInChI=1S/C17H20N2O3.ClH/c1-11(18)13-6-4-8-19(10-13)16(20)14-9-12-5-2-3-7-15(12)22-17(14)21;/h2-3,5,7,9,11,13H,4,6,8,10,18H2,1H3;1H
InChIKeyDOGXTEVOWXBHGH-UHFFFAOYSA-N
XLogP2.41
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.41
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

(3R)-N-cyclopropyl-1-(2-oxochromene-3-carbonyl)piperidine-3-carboxamide
CID 94352979
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 95596933
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
3-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)chromen-2-one;hydrochloride
CID 119999362
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 124691975
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 119595143

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride?
The IUPAC name of 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride (CID 119594343) is 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride?
The canonical SMILES for 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride is CC(N)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1.Cl.
What is the InChIKey of 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride?
The InChIKey is DOGXTEVOWXBHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.ClH/c1-11(18)13-6-4-8-19(10-13)16(20)14-9-12-5-2-3-7-15(12)22-17(14)21;/h2-3,5,7,9,11,13H,4,6,8,10,18H2,1H3;1H.
What are the key properties of 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride?
3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride is sourced from PubChem (CID 119594343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).