1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane

C19H32N2 — CID 64871447

IUPAC1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(Cc2cc(C)ccc2C)C(C)CCN1
InChIInChI=1S/C19H32N2/c1-6-19(7-2)14-21(17(5)10-11-20-19)13-18-12-15(3)8-9-16(18)4/h8-9,12,17,20H,6-7,10-11,13-14H2,1-5H3
InChIKeyDHBOOOHKZLHJCS-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.05
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane

1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane (PubChem CID 64871447) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
PubChem CID64871447
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(Cc2cc(C)ccc2C)C(C)CCN1
InChIInChI=1S/C19H32N2/c1-6-19(7-2)14-21(17(5)10-11-20-19)13-18-12-15(3)8-9-16(18)4/h8-9,12,17,20H,6-7,10-11,13-14H2,1-5H3
InChIKeyDHBOOOHKZLHJCS-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane (CID 64871447) is 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane is CCC1(CC)CN(Cc2cc(C)ccc2C)C(C)CCN1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The InChIKey is DHBOOOHKZLHJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-6-19(7-2)14-21(17(5)10-11-20-19)13-18-12-15(3)8-9-16(18)4/h8-9,12,17,20H,6-7,10-11,13-14H2,1-5H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane has a molecular weight of 288.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 64871447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).