3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane

C18H30N2 — CID 64869642

IUPAC3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccc(C(C)C)cc2)C(C)CCN1
InChIInChI=1S/C18H30N2/c1-5-18-13-20(15(4)10-11-19-18)12-16-6-8-17(9-7-16)14(2)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3
InChIKeyWHNLEDBQYVLDHL-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.77
Rot. Bonds4

About 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane

3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane (PubChem CID 64869642) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
PubChem CID64869642
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccc(C(C)C)cc2)C(C)CCN1
InChIInChI=1S/C18H30N2/c1-5-18-13-20(15(4)10-11-19-18)12-16-6-8-17(9-7-16)14(2)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3
InChIKeyWHNLEDBQYVLDHL-UHFFFAOYSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
1-[(4-chlorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869987
1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
CID 82924524
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776
5-cyclopropyl-2-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 64860473
[6-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methanamine
CID 54989394
2,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 58659507
2-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 14921538
(3S)-3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 95449204
3,7-dimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64870371
1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869391

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane (CID 64869642) is 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane is CCC1CN(Cc2ccc(C(C)C)cc2)C(C)CCN1.
What is the InChIKey of 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The InChIKey is WHNLEDBQYVLDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-5-18-13-20(15(4)10-11-19-18)12-16-6-8-17(9-7-16)14(2)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3.
What are the key properties of 3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.77, 4 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-propan-2-ylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64869642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).