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

C21H31N3OS — CID 142566891

IUPACN-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(OCc1cccc(N2CCCN(C)CC2)c1)c1cccs1
InChIInChI=1S/C21H31N3OS/c1-22-10-9-20(21-8-4-15-26-21)25-17-18-6-3-7-19(16-18)24-12-5-11-23(2)13-14-24/h3-4,6-8,15-16,20,22H,5,9-14,17H2,1-2H3
InChIKeyDRNGPDGDLZRLDM-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.76
Rot. Bonds8

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

N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine (PubChem CID 142566891) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine
PubChem CID142566891
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC NameN-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(OCc1cccc(N2CCCN(C)CC2)c1)c1cccs1
InChIInChI=1S/C21H31N3OS/c1-22-10-9-20(21-8-4-15-26-21)25-17-18-6-3-7-19(16-18)24-12-5-11-23(2)13-14-24/h3-4,6-8,15-16,20,22H,5,9-14,17H2,1-2H3
InChIKeyDRNGPDGDLZRLDM-UHFFFAOYSA-N
XLogP3.76
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine (CID 142566891) is N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine is CNCCC(OCc1cccc(N2CCCN(C)CC2)c1)c1cccs1.
What is the InChIKey of N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is DRNGPDGDLZRLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-22-10-9-20(21-8-4-15-26-21)25-17-18-6-3-7-19(16-18)24-12-5-11-23(2)13-14-24/h3-4,6-8,15-16,20,22H,5,9-14,17H2,1-2H3.
What are the key properties of N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine?
N-methyl-3-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 373.57 g/mol, XLogP of 3.76, 8 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)phenyl]methoxy]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 142566891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).