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

C19H32N2 — CID 64870557

IUPAC3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(C)c(C)c2)C(C)CCN1
InChIInChI=1S/C19H32N2/c1-6-14(2)19-13-21(17(5)9-10-20-19)12-18-8-7-15(3)16(4)11-18/h7-8,11,14,17,19-20H,6,9-10,12-13H2,1-5H3
InChIKeyNBVCYAVILRPHRQ-UHFFFAOYSA-N
MW288.48 g/mol
LogP3.90
Rot. Bonds4

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

3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane (PubChem CID 64870557) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
PubChem CID64870557
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(C)c(C)c2)C(C)CCN1
InChIInChI=1S/C19H32N2/c1-6-14(2)19-13-21(17(5)9-10-20-19)12-18-8-7-15(3)16(4)11-18/h7-8,11,14,17,19-20H,6,9-10,12-13H2,1-5H3
InChIKeyNBVCYAVILRPHRQ-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
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]-7-methyl-1,4-diazepane
CID 64871546
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
CID 64870751
3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
CID 64871545
5-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-2-methylpiperazine
CID 105410061
5-butan-2-yl-2-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 64847641
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776
1-[(3,4-dimethylphenyl)methyl]-5-methyl-2-propan-2-ylpiperazine
CID 64844500
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane (CID 64870557) is 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane is CCC(C)C1CN(Cc2ccc(C)c(C)c2)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is NBVCYAVILRPHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-6-14(2)19-13-21(17(5)9-10-20-19)12-18-8-7-15(3)16(4)11-18/h7-8,11,14,17,19-20H,6,9-10,12-13H2,1-5H3.
What are the key properties of 3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane?
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 288.48 g/mol, XLogP of 3.90, 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-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 64870557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).