3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane

C17H26Cl2N2 — CID 64871546

IUPAC3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(Cl)cc2Cl)C(C)CCN1
InChIInChI=1S/C17H26Cl2N2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-5-6-15(18)9-16(14)19/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3
InChIKeyQCSQQNQNSCTQGU-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.59
Rot. Bonds4

About 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane

3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane (PubChem CID 64871546) has the molecular formula C17H26Cl2N2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
PubChem CID64871546
Molecular FormulaC17H26Cl2N2
Molecular Weight329.32 g/mol
Exact Mass328.15
IUPAC Name3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(Cl)cc2Cl)C(C)CCN1
InChIInChI=1S/C17H26Cl2N2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-5-6-15(18)9-16(14)19/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3
InChIKeyQCSQQNQNSCTQGU-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 102620786
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]piperazine
CID 64832896
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
2-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-5-ethylpiperazine
CID 64843293
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
CID 114860303
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
CID 64870751
3-butan-2-yl-1-[1-(2,4-dichlorophenyl)ethyl]piperazine
CID 64924861
1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869391
3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
CID 64871545
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane (CID 64871546) is 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane is CCC(C)C1CN(Cc2ccc(Cl)cc2Cl)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is QCSQQNQNSCTQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-5-6-15(18)9-16(14)19/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane?
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 329.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 64871546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).