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

C19H34N2 — CID 64941686

IUPAC1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane
SMILESCCC(C)C1CN(C23CC4CC(CC(C4)C2)C3)CCCN1
InChIInChI=1S/C19H34N2/c1-3-14(2)18-13-21(6-4-5-20-18)19-10-15-7-16(11-19)9-17(8-15)12-19/h14-18,20H,3-13H2,1-2H3
InChIKeyYPQVOMNZSQIAFS-UHFFFAOYSA-N
MW290.50 g/mol
LogP3.67
Rot. Bonds3

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

1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane (PubChem CID 64941686) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane
PubChem CID64941686
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC Name1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane
SMILESCCC(C)C1CN(C23CC4CC(CC(C4)C2)C3)CCCN1
InChIInChI=1S/C19H34N2/c1-3-14(2)18-13-21(6-4-5-20-18)19-10-15-7-16(11-19)9-17(8-15)12-19/h14-18,20H,3-13H2,1-2H3
InChIKeyYPQVOMNZSQIAFS-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane
CID 114109476
3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
CID 64943810
1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane
CID 64941689
3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane
CID 64943533
3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane
CID 64858241
(2S)-2-[(2S)-butan-2-yl]pyrrolidine
CID 7047855
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
(2R)-2-butan-2-ylpiperidine
CID 145087457
3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane
CID 64950135
3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane
CID 64858248
3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519153

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane?
The IUPAC name of 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane (CID 64941686) is 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane is CCC(C)C1CN(C23CC4CC(CC(C4)C2)C3)CCCN1.
What is the InChIKey of 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane?
The InChIKey is YPQVOMNZSQIAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-3-14(2)18-13-21(6-4-5-20-18)19-10-15-7-16(11-19)9-17(8-15)12-19/h14-18,20H,3-13H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane?
1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane has a molecular weight of 290.50 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-butan-2-yl-1,4-diazepane is sourced from PubChem (CID 64941686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).