1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane

C16H26N2 — CID 64869776

IUPAC1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCCc1ccc(CN2CC(C)NCCC2C)cc1
InChIInChI=1S/C16H26N2/c1-4-15-5-7-16(8-6-15)12-18-11-13(2)17-10-9-14(18)3/h5-8,13-14,17H,4,9-12H2,1-3H3
InChIKeyCTEBLOGCLUUCPX-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.82
Rot. Bonds3

About 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane

1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane (PubChem CID 64869776) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
PubChem CID64869776
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCCc1ccc(CN2CC(C)NCCC2C)cc1
InChIInChI=1S/C16H26N2/c1-4-15-5-7-16(8-6-15)12-18-11-13(2)17-10-9-14(18)3/h5-8,13-14,17H,4,9-12H2,1-3H3
InChIKeyCTEBLOGCLUUCPX-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-dimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64870371
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64870565
2-tert-butyl-1-[(4-ethylphenyl)methyl]-5-methylpiperazine
CID 64845564
1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870175
3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 64869642
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 102862804
1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 104812641
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
1-[(4-chlorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869987
2-[4-[(2,5-dimethylpiperidin-1-yl)methyl]phenyl]-N-ethylethanamine
CID 105347896

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane (CID 64869776) is 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane is CCc1ccc(CN2CC(C)NCCC2C)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The InChIKey is CTEBLOGCLUUCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-15-5-7-16(8-6-15)12-18-11-13(2)17-10-9-14(18)3/h5-8,13-14,17H,4,9-12H2,1-3H3.
What are the key properties of 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64869776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).