(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde

C14H18N2O3 — CID 170281892

IUPAC(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde
SMILESO=C[C@@H]1CNCCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O3/c17-10-12-8-15-3-4-16(12)9-11-1-2-13-14(7-11)19-6-5-18-13/h1-2,7,10,12,15H,3-6,8-9H2/t12-/m0/s1
InChIKeyUWZXDLZNNKSRRI-LBPRGKRZSA-N
MW262.31 g/mol
LogP0.43
Rot. Bonds3

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde (PubChem CID 170281892) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde
PubChem CID170281892
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde
SMILESO=C[C@@H]1CNCCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O3/c17-10-12-8-15-3-4-16(12)9-11-1-2-13-14(7-11)19-6-5-18-13/h1-2,7,10,12,15H,3-6,8-9H2/t12-/m0/s1
InChIKeyUWZXDLZNNKSRRI-LBPRGKRZSA-N
XLogP0.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 10277466
1-[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 4962261
1-N,1-N-diethyl-4-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentane-1,4-diamine
CID 3950255
4-(3,4-Dimethoxybenzyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone
CID 16191602
2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide
CID 24790861
N-cyclopentyl-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24793150
1-N,1-N-diethyl-4-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]pentane-1,4-diamine
CID 42695355
(2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]propanamide
CID 90654502
2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 118727078
4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine
CID 118727080
Ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2997234
2-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-1-isopropyl-2-piperazinyl]ethanol
CID 16190143

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde?
The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde (CID 170281892) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde is O=C[C@@H]1CNCCN1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde?
The InChIKey is UWZXDLZNNKSRRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-10-12-8-15-3-4-16(12)9-11-1-2-13-14(7-11)19-6-5-18-13/h1-2,7,10,12,15H,3-6,8-9H2/t12-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde?
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde has a molecular weight of 262.31 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 170281892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).