N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine

C20H29N3OS — CID 142566962

IUPACN-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc(N2CCCN(C)CC2)c1)c1cccs1
InChIInChI=1S/C20H29N3OS/c1-21-10-9-19(20-8-4-15-25-20)24-18-7-3-6-17(16-18)23-12-5-11-22(2)13-14-23/h3-4,6-8,15-16,19,21H,5,9-14H2,1-2H3
InChIKeyHKUSGCTWTFRNLA-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.62
Rot. Bonds7

About N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine

N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine (PubChem CID 142566962) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
PubChem CID142566962
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC NameN-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc(N2CCCN(C)CC2)c1)c1cccs1
InChIInChI=1S/C20H29N3OS/c1-21-10-9-19(20-8-4-15-25-20)24-18-7-3-6-17(16-18)23-12-5-11-22(2)13-14-23/h3-4,6-8,15-16,19,21H,5,9-14H2,1-2H3
InChIKeyHKUSGCTWTFRNLA-UHFFFAOYSA-N
XLogP3.62
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine with MolForge

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Related Compounds

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US11401270, Example 1
CID 142566879

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine (CID 142566962) is N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1cccc(N2CCCN(C)CC2)c1)c1cccs1.
What is the InChIKey of N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is HKUSGCTWTFRNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-21-10-9-19(20-8-4-15-25-20)24-18-7-3-6-17(16-18)23-12-5-11-22(2)13-14-23/h3-4,6-8,15-16,19,21H,5,9-14H2,1-2H3.
What are the key properties of N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 359.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 142566962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).