4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane

C27H64N4O — CID 142367475

IUPAC4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane
SMILESCC.CC.CC.CNCC(C)(C)CC(C)(C)N1CCCN(CC(N)CC(C)(C)OC)CC1
InChIInChI=1S/C21H46N4O.3C2H6/c1-19(2,17-23-7)16-20(3,4)25-11-9-10-24(12-13-25)15-18(22)14-21(5,6)26-8;3*1-2/h18,23H,9-17,22H2,1-8H3;3*1-2H3
InChIKeyCXUAZLOWDFTHDG-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.63
Rot. Bonds10

About 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane

4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane (PubChem CID 142367475) has the molecular formula C27H64N4O and a molecular weight of 460.84 g/mol. Its IUPAC name is 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane.

Molecular Properties

Compound Name4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane
PubChem CID142367475
Molecular FormulaC27H64N4O
Molecular Weight460.84 g/mol
Exact Mass460.51
IUPAC Name4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane
SMILESCC.CC.CC.CNCC(C)(C)CC(C)(C)N1CCCN(CC(N)CC(C)(C)OC)CC1
InChIInChI=1S/C21H46N4O.3C2H6/c1-19(2,17-23-7)16-20(3,4)25-11-9-10-24(12-13-25)15-18(22)14-21(5,6)26-8;3*1-2/h18,23H,9-17,22H2,1-8H3;3*1-2H3
InChIKeyCXUAZLOWDFTHDG-UHFFFAOYSA-N
XLogP5.63
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
CID 123670940
1-(4-Methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane
CID 155031343
ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
CID 156867141
1-(4-Methoxy-4-methylpentan-2-yl)-1,4-diazepane
CID 61058092
N-[2-(azepan-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 61240765
1-(3-Methoxy-3-methylbutyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 103016734
1-(3-Methoxy-3-methylbutyl)-7-methyl-3-propyl-1,4-diazepane
CID 103016742
10-(3-Methoxy-3-methylbutyl)-9-methyl-6,10-diazaspiro[4.6]undecane
CID 103016745
3-Cyclopropyl-1-(3-methoxy-3-methylbutyl)-3,7-dimethyl-1,4-diazepane
CID 103016748
3-Tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane
CID 103016751
3,3-Diethyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane
CID 103016763
3-[4-(3-Methoxy-3-methylbutyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 103032982

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane?
The IUPAC name of 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane (CID 142367475) is 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane.
What is the SMILES notation for 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane?
The canonical SMILES for 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane is CC.CC.CC.CNCC(C)(C)CC(C)(C)N1CCCN(CC(N)CC(C)(C)OC)CC1.
What is the InChIKey of 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane?
The InChIKey is CXUAZLOWDFTHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N4O.3C2H6/c1-19(2,17-23-7)16-20(3,4)25-11-9-10-24(12-13-25)15-18(22)14-21(5,6)26-8;3*1-2/h18,23H,9-17,22H2,1-8H3;3*1-2H3.
What are the key properties of 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane?
4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane has a molecular weight of 460.84 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane is sourced from PubChem (CID 142367475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).