1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane

C18H28N2 — CID 64949626

IUPAC1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane
SMILESCCC(CC1CC1)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C18H28N2/c1-2-17(13-15-9-10-15)20-12-6-11-19-18(14-20)16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,2,6,9-14H2,1H3
InChIKeyRCUSUQMAGURVKK-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.60
Rot. Bonds5

About 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane

1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane (PubChem CID 64949626) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane
PubChem CID64949626
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane
SMILESCCC(CC1CC1)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C18H28N2/c1-2-17(13-15-9-10-15)20-12-6-11-19-18(14-20)16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,2,6,9-14H2,1H3
InChIKeyRCUSUQMAGURVKK-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane
CID 64945308
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
1-(1-cyclohexylethyl)-3-phenylpiperazine
CID 64953769
1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
CID 64945081
1,3-diphenyl-1,4-diazepane
CID 64944093
1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
CID 64857077
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 82242997
1-(4-methylpentan-2-yl)-3-phenylpiperazine
CID 64924253
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 64949839
5-methyl-2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-oxazole
CID 106389948

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane (CID 64949626) is 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane is CCC(CC1CC1)N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane?
The InChIKey is RCUSUQMAGURVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-17(13-15-9-10-15)20-12-6-11-19-18(14-20)16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,2,6,9-14H2,1H3.
What are the key properties of 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane?
1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane has a molecular weight of 272.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylbutan-2-yl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64949626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).