[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone

C15H19ClN2O3 — CID 119520626

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C15H19ClN2O3/c1-9(17)10-2-4-18(5-3-10)15(19)11-6-12(16)14-13(7-11)20-8-21-14/h6-7,9-10H,2-5,8,17H2,1H3
InChIKeyABIKUKOKCNBKHV-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.27
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone (PubChem CID 119520626) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
PubChem CID119520626
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C15H19ClN2O3/c1-9(17)10-2-4-18(5-3-10)15(19)11-6-12(16)14-13(7-11)20-8-21-14/h6-7,9-10H,2-5,8,17H2,1H3
InChIKeyABIKUKOKCNBKHV-UHFFFAOYSA-N
XLogP2.27
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
N-[1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446269
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
(7-chloro-1,3-benzodioxol-5-yl)-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093358
(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093361

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone (CID 119520626) is [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone is CC(N)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is ABIKUKOKCNBKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-9(17)10-2-4-18(5-3-10)15(19)11-6-12(16)14-13(7-11)20-8-21-14/h6-7,9-10H,2-5,8,17H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 310.78 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 119520626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).