3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine

C31H54N2 — CID 10813618

IUPAC3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine
SMILESCC(C)(C)C1=CCN(CCCN2CC=C(C(C)(C)C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1
InChIInChI=1S/C31H54N2/c1-28(2,3)24-14-18-32(22-26(20-24)30(7,8)9)16-13-17-33-19-15-25(29(4,5)6)21-27(23-33)31(10,11)12/h14-15,20-21H,13,16-19,22-23H2,1-12H3
InChIKeyGOKRSPLPRQRRTD-UHFFFAOYSA-N
MW454.79 g/mol
LogP7.90
Rot. Bonds4

About 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine

3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine (PubChem CID 10813618) has the molecular formula C31H54N2 and a molecular weight of 454.79 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine.

Molecular Properties

Compound Name3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine
PubChem CID10813618
Molecular FormulaC31H54N2
Molecular Weight454.79 g/mol
Exact Mass454.43
IUPAC Name3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine
SMILESCC(C)(C)C1=CCN(CCCN2CC=C(C(C)(C)C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1
InChIInChI=1S/C31H54N2/c1-28(2,3)24-14-18-32(22-26(20-24)30(7,8)9)16-13-17-33-19-15-25(29(4,5)6)21-27(23-33)31(10,11)12/h14-15,20-21H,13,16-19,22-23H2,1-12H3
InChIKeyGOKRSPLPRQRRTD-UHFFFAOYSA-N
XLogP7.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine with MolForge

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Related Compounds

1,3,5-Cycloheptatriene, 2,4-bis(diethylaminomethyl)-7,7-dimethyl-
CID 559793
1,3,5-Cycloheptatriene, 2,5-bis(diethylaminomethyl)-7,7-dimethyl-
CID 575161
3,5-Ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine
CID 10527104
3,4-Ditert-butyl-1-methyl-2,7-dihydroazepine
CID 20773111
1-Butyl-3,4-ditert-butyl-2,7-dihydroazepine
CID 20871973
3,4-Ditert-butyl-1-propyl-2,7-dihydroazepine
CID 23552359
ethane;N'-[(2E,4Z)-2-ethenyl-3-propan-2-ylhexa-2,4-dienyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 142234018
ethane;N'-[(2E,4Z)-2-ethenyl-3-ethylhexa-2,4-dienyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 142262723
(2Z,4E,6E,8E,10Z)-9-tert-butyl-N-ethyl-2-[(Z,2E)-2-ethylidene-5,6-dimethylhept-3-enylidene]-N,3-dimethyldodeca-4,6,8,10-tetraen-1-amine
CID 144566282
6-Tert-butyl-1-methyl-2,3,4,7-tetrahydroazepine
CID 153514428
(4Z)-N-(3,3-dimethylbutyl)-N,2,6,7-tetramethyl-3-methylideneocta-4,6-dien-2-amine
CID 155001490
N,N-diethyl-N'-[2-(3-methylcyclohepta-2,4,6-trien-1-yl)ethyl]-N'-propylpropane-1,3-diamine
CID 155375560

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine?
The IUPAC name of 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine (CID 10813618) is 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine.
What is the SMILES notation for 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine?
The canonical SMILES for 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine is CC(C)(C)C1=CCN(CCCN2CC=C(C(C)(C)C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1.
What is the InChIKey of 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine?
The InChIKey is GOKRSPLPRQRRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2/c1-28(2,3)24-14-18-32(22-26(20-24)30(7,8)9)16-13-17-33-19-15-25(29(4,5)6)21-27(23-33)31(10,11)12/h14-15,20-21H,13,16-19,22-23H2,1-12H3.
What are the key properties of 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine?
3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine has a molecular weight of 454.79 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine is sourced from PubChem (CID 10813618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).