6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine

C17H34N2 — CID 23552409

IUPAC6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine
SMILESCCCN1CCN(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H34N2/c1-9-10-19-12-11-18(8)15(17(5,6)7)14(13-19)16(2,3)4/h9-13H2,1-8H3
InChIKeyBQQKOLQVPIGHCH-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.99
Rot. Bonds2

About 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine

6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine (PubChem CID 23552409) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine.

Molecular Properties

Compound Name6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine
PubChem CID23552409
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine
SMILESCCCN1CCN(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H34N2/c1-9-10-19-12-11-18(8)15(17(5,6)7)14(13-19)16(2,3)4/h9-13H2,1-8H3
InChIKeyBQQKOLQVPIGHCH-UHFFFAOYSA-N
XLogP3.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine
CID 23552361
5,6-ditert-butyl-1-methyl-3-propyl-4H-pyrimidin-2-one
CID 23552389
6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one
CID 23592071
1-tert-butyl-4-propylpiperazine
CID 58721754
2-methyl-1-(4-propylpiperazin-1-yl)butan-2-ol
CID 114495323
4-butyl-1-methylpiperazin-2-one
CID 117005150
1-(2-methylpentan-2-yl)-4-propylpiperazine
CID 170790911
1-propyl-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 135208810
1-(2,2-dimethylpropyl)azetidine;ethane;1-propylpyrrolidine
CID 142420911
2,2-dimethyl-3-(4-propylpiperazin-1-yl)propan-1-amine
CID 62263340
2,2-dimethyl-3-(4-propylpiperazin-1-yl)propanal
CID 62278455
5-fluoro-1-propyl-3,6-dihydro-2H-pyridine
CID 127741808

Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine?
The IUPAC name of 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine (CID 23552409) is 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine.
What is the SMILES notation for 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine?
The canonical SMILES for 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine is CCCN1CCN(C)C(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine?
The InChIKey is BQQKOLQVPIGHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-9-10-19-12-11-18(8)15(17(5,6)7)14(13-19)16(2,3)4/h9-13H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine?
6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine has a molecular weight of 266.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-1-methyl-4-propyl-3,5-dihydro-2H-1,4-diazepine is sourced from PubChem (CID 23552409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).