7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine

C22H41N — CID 170003188

IUPAC7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine
SMILESCCC(C)C1=C(C(C)C)CC(C(C)C)C(C(C)C)=C(C(C)C)N1
InChIInChI=1S/C22H41N/c1-11-17(10)22-19(14(4)5)12-18(13(2)3)20(15(6)7)21(23-22)16(8)9/h13-18,23H,11-12H2,1-10H3
InChIKeyNVUNQYDPICHGJN-UHFFFAOYSA-N
MW319.58 g/mol
LogP6.77
Rot. Bonds6

About 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine

7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine (PubChem CID 170003188) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine.

Molecular Properties

Compound Name7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine
PubChem CID170003188
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Name7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine
SMILESCCC(C)C1=C(C(C)C)CC(C(C)C)C(C(C)C)=C(C(C)C)N1
InChIInChI=1S/C22H41N/c1-11-17(10)22-19(14(4)5)12-18(13(2)3)20(15(6)7)21(23-22)16(8)9/h13-18,23H,11-12H2,1-10H3
InChIKeyNVUNQYDPICHGJN-UHFFFAOYSA-N
XLogP6.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine?
The IUPAC name of 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine (CID 170003188) is 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine.
What is the SMILES notation for 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine?
The canonical SMILES for 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine is CCC(C)C1=C(C(C)C)CC(C(C)C)C(C(C)C)=C(C(C)C)N1.
What is the InChIKey of 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine?
The InChIKey is NVUNQYDPICHGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N/c1-11-17(10)22-19(14(4)5)12-18(13(2)3)20(15(6)7)21(23-22)16(8)9/h13-18,23H,11-12H2,1-10H3.
What are the key properties of 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine?
7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine has a molecular weight of 319.58 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-2,3,4,6-tetra(propan-2-yl)-4,5-dihydro-1H-azepine is sourced from PubChem (CID 170003188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).