1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane

C17H27ClN2O — CID 64945348

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2cc(C)c(Cl)cc2OC)CCCN1
InChIInChI=1S/C17H27ClN2O/c1-5-17(6-2)12-20(9-7-8-19-17)15-10-13(3)14(18)11-16(15)21-4/h10-11,19H,5-9,12H2,1-4H3
InChIKeyCRQQHUGXDBJKDE-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.02
Rot. Bonds4

About 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane

1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane (PubChem CID 64945348) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane
PubChem CID64945348
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2cc(C)c(Cl)cc2OC)CCCN1
InChIInChI=1S/C17H27ClN2O/c1-5-17(6-2)12-20(9-7-8-19-17)15-10-13(3)14(18)11-16(15)21-4/h10-11,19H,5-9,12H2,1-4H3
InChIKeyCRQQHUGXDBJKDE-UHFFFAOYSA-N
XLogP4.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
CID 64944553
3,3-diethyl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926715
3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane
CID 64945493
3,3-diethyl-1-(2-methoxyphenyl)piperazine
CID 64918499
3,3-diethyl-1-(4-methoxy-2-methylphenyl)piperazine
CID 64952388
4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-2-one
CID 117005147
1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 107370808
1-(4-chloro-3-methoxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107623388
1-(4-chloro-2-methoxy-5-methylphenyl)-N-propylpiperidin-4-amine
CID 60861458
1-(4-chloro-2-methoxy-5-methylphenyl)piperidin-4-one
CID 24692834
1-(4-bromo-2-chlorophenyl)-3,3-diethylpiperazine
CID 64925092
1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 64943785

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane (CID 64945348) is 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane is CCC1(CC)CN(c2cc(C)c(Cl)cc2OC)CCCN1.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane?
The InChIKey is CRQQHUGXDBJKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-5-17(6-2)12-20(9-7-8-19-17)15-10-13(3)14(18)11-16(15)21-4/h10-11,19H,5-9,12H2,1-4H3.
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane?
1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane has a molecular weight of 310.87 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane is sourced from PubChem (CID 64945348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).