N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine

C21H26N2O3 — CID 154795447

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(N2CCC(NCCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-24-19-5-3-18(4-6-19)23-12-9-17(10-13-23)22-11-8-16-2-7-20-21(14-16)26-15-25-20/h2-7,14,17,22H,8-13,15H2,1H3
InChIKeyDZOVVCXDMBEMMU-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.22
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine (PubChem CID 154795447) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine
PubChem CID154795447
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(N2CCC(NCCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-24-19-5-3-18(4-6-19)23-12-9-17(10-13-23)22-11-8-16-2-7-20-21(14-16)26-15-25-20/h2-7,14,17,22H,8-13,15H2,1H3
InChIKeyDZOVVCXDMBEMMU-UHFFFAOYSA-N
XLogP3.22
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.22
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-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
1-ethyl-N-[2-(4-methoxyphenyl)ethyl]piperidin-4-amine
CID 3824332
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine
CID 7108642
N-[4-[4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 42167607
[4-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 26361591
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111380956
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111380148
1-(3,5-dimethoxyphenyl)-N-propylpiperidin-4-amine
CID 43315050
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 81295796
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine (CID 154795447) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine is COc1ccc(N2CCC(NCCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine?
The InChIKey is DZOVVCXDMBEMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-24-19-5-3-18(4-6-19)23-12-9-17(10-13-23)22-11-8-16-2-7-20-21(14-16)26-15-25-20/h2-7,14,17,22H,8-13,15H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine has a molecular weight of 354.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 154795447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).