N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine

C22H28N2O3 — CID 10690393

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-19-8-6-18(7-9-19)24-12-10-17(11-13-24)14-23-15-20-16-26-21-4-2-3-5-22(21)27-20/h2-9,17,20,23H,10-16H2,1H3
InChIKeyCAUVIHGEFYOEKK-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.34
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine (PubChem CID 10690393) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
PubChem CID10690393
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-19-8-6-18(7-9-19)24-12-10-17(11-13-24)14-23-15-20-16-26-21-4-2-3-5-22(21)27-20/h2-9,17,20,23H,10-16H2,1H3
InChIKeyCAUVIHGEFYOEKK-UHFFFAOYSA-N
XLogP3.34
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine
CID 67883170
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine
CID 67883019
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine
CID 101040199
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124849117
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 124877556
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10666853
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 10741057
15-(4-methoxyphenyl)-2,5,12,18-tetraoxa-15-azatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
CID 101382430
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine (CID 10690393) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine is COc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine?
The InChIKey is CAUVIHGEFYOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-19-8-6-18(7-9-19)24-12-10-17(11-13-24)14-23-15-20-16-26-21-4-2-3-5-22(21)27-20/h2-9,17,20,23H,10-16H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine has a molecular weight of 368.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 10690393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).