3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane

C17H27N3 — CID 64950782

IUPAC3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
SMILESCC1(C)CN(c2ccc(N3CCCC3)cc2)CCCN1
InChIInChI=1S/C17H27N3/c1-17(2)14-20(13-5-10-18-17)16-8-6-15(7-9-16)19-11-3-4-12-19/h6-9,18H,3-5,10-14H2,1-2H3
InChIKeyOXTUCDRPTCDWEY-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.87
Rot. Bonds2

About 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane

3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane (PubChem CID 64950782) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
PubChem CID64950782
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
SMILESCC1(C)CN(c2ccc(N3CCCC3)cc2)CCCN1
InChIInChI=1S/C17H27N3/c1-17(2)14-20(13-5-10-18-17)16-8-6-15(7-9-16)19-11-3-4-12-19/h6-9,18H,3-5,10-14H2,1-2H3
InChIKeyOXTUCDRPTCDWEY-UHFFFAOYSA-N
XLogP2.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane (CID 64950782) is 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane is CC1(C)CN(c2ccc(N3CCCC3)cc2)CCCN1.
What is the InChIKey of 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane?
The InChIKey is OXTUCDRPTCDWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(2)14-20(13-5-10-18-17)16-8-6-15(7-9-16)19-11-3-4-12-19/h6-9,18H,3-5,10-14H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane?
3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane has a molecular weight of 273.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane is sourced from PubChem (CID 64950782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).