3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane

C16H26N2 — CID 64869255

IUPAC3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccc(C)cc2)C(C)CCN1
InChIInChI=1S/C16H26N2/c1-4-16-12-18(14(3)9-10-17-16)11-15-7-5-13(2)6-8-15/h5-8,14,16-17H,4,9-12H2,1-3H3
InChIKeyBYDONHICMQYURR-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.96
Rot. Bonds3

About 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane

3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane (PubChem CID 64869255) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
PubChem CID64869255
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccc(C)cc2)C(C)CCN1
InChIInChI=1S/C16H26N2/c1-4-16-12-18(14(3)9-10-17-16)11-15-7-5-13(2)6-8-15/h5-8,14,16-17H,4,9-12H2,1-3H3
InChIKeyBYDONHICMQYURR-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane (CID 64869255) is 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane is CCC1CN(Cc2ccc(C)cc2)C(C)CCN1.
What is the InChIKey of 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is BYDONHICMQYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-16-12-18(14(3)9-10-17-16)11-15-7-5-13(2)6-8-15/h5-8,14,16-17H,4,9-12H2,1-3H3.
What are the key properties of 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64869255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).