3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine

C21H37N3O3 — CID 54856520

IUPAC3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
SMILESCOc1cc(CN2CCN(CCCN)CC2)cc(OC)c1OCCC(C)C
InChIInChI=1S/C21H37N3O3/c1-17(2)6-13-27-21-19(25-3)14-18(15-20(21)26-4)16-24-11-9-23(10-12-24)8-5-7-22/h14-15,17H,5-13,16,22H2,1-4H3
InChIKeyQMHKHEDINJZLJO-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.60
Rot. Bonds11

About 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine

3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine (PubChem CID 54856520) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
PubChem CID54856520
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
SMILESCOc1cc(CN2CCN(CCCN)CC2)cc(OC)c1OCCC(C)C
InChIInChI=1S/C21H37N3O3/c1-17(2)6-13-27-21-19(25-3)14-18(15-20(21)26-4)16-24-11-9-23(10-12-24)8-5-7-22/h14-15,17H,5-13,16,22H2,1-4H3
InChIKeyQMHKHEDINJZLJO-UHFFFAOYSA-N
XLogP2.60
TPSA60.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine (CID 54856520) is 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine is COc1cc(CN2CCN(CCCN)CC2)cc(OC)c1OCCC(C)C.
What is the InChIKey of 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
The InChIKey is QMHKHEDINJZLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-17(2)6-13-27-21-19(25-3)14-18(15-20(21)26-4)16-24-11-9-23(10-12-24)8-5-7-22/h14-15,17H,5-13,16,22H2,1-4H3.
What are the key properties of 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine has a molecular weight of 379.55 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 54856520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).