3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane

C18H30N2 — CID 104592353

IUPAC3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
SMILESCCC(C)C1CN(CC(C)c2ccccc2)CCCN1
InChIInChI=1S/C18H30N2/c1-4-15(2)18-14-20(12-8-11-19-18)13-16(3)17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,4,8,11-14H2,1-3H3
InChIKeyYVNUFJPENQWQCX-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.50
Rot. Bonds5

About 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane

3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane (PubChem CID 104592353) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
PubChem CID104592353
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
SMILESCCC(C)C1CN(CC(C)c2ccccc2)CCCN1
InChIInChI=1S/C18H30N2/c1-4-15(2)18-14-20(12-8-11-19-18)13-16(3)17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,4,8,11-14H2,1-3H3
InChIKeyYVNUFJPENQWQCX-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-phenylpropyl)-3-pyrrolidin-2-ylpiperidine
CID 61101148
3-methyl-1-(2-phenylpropyl)piperazine
CID 65416584
3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane
CID 64950135
3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane
CID 64858224
3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane
CID 105410193
N-methyl-1-(2-phenylpropyl)piperidin-3-amine
CID 55086340
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
CID 64941881
3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64858412
3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 64942482
[(3R)-1-[(2S)-2-phenylpropyl]piperidin-3-yl]methanol
CID 129425520
3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane
CID 114109476

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane (CID 104592353) is 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane is CCC(C)C1CN(CC(C)c2ccccc2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane?
The InChIKey is YVNUFJPENQWQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-15(2)18-14-20(12-8-11-19-18)13-16(3)17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,4,8,11-14H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane?
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.50, 5 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-phenylpropyl)-1,4-diazepane is sourced from PubChem (CID 104592353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).