3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane

C18H24N2S — CID 64870631

IUPAC3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCC1CCNC(C)(c2ccccc2)CN1Cc1cccs1
InChIInChI=1S/C18H24N2S/c1-15-10-11-19-18(2,16-7-4-3-5-8-16)14-20(15)13-17-9-6-12-21-17/h3-9,12,15,19H,10-11,13-14H2,1-2H3
InChIKeyOKLAEXUOGVCTCV-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.85
Rot. Bonds3

About 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane

3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 64870631) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID64870631
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCC1CCNC(C)(c2ccccc2)CN1Cc1cccs1
InChIInChI=1S/C18H24N2S/c1-15-10-11-19-18(2,16-7-4-3-5-8-16)14-20(15)13-17-9-6-12-21-17/h3-9,12,15,19H,10-11,13-14H2,1-2H3
InChIKeyOKLAEXUOGVCTCV-UHFFFAOYSA-N
XLogP3.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (CID 64870631) is 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is CC1CCNC(C)(c2ccccc2)CN1Cc1cccs1.
What is the InChIKey of 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is OKLAEXUOGVCTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-15-10-11-19-18(2,16-7-4-3-5-8-16)14-20(15)13-17-9-6-12-21-17/h3-9,12,15,19H,10-11,13-14H2,1-2H3.
What are the key properties of 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 300.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64870631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).