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

C31H73N3O — CID 156867141

IUPACethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
SMILESCC.CC.CC.CC.CNCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H49N3O.4C2H6/c1-20(2,18-24-9)16-22(5,6)26-13-11-12-25(14-15-26)19-21(3,4)17-23(7,8)27-10;4*1-2/h24H,11-19H2,1-10H3;4*1-2H3
InChIKeyYKGXVPKFRPLJOP-UHFFFAOYSA-N
MW503.95 g/mol
LogP8.35
Rot. Bonds10

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

ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine (PubChem CID 156867141) has the molecular formula C31H73N3O and a molecular weight of 503.95 g/mol. Its IUPAC name is ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine.

Molecular Properties

Compound Nameethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
PubChem CID156867141
Molecular FormulaC31H73N3O
Molecular Weight503.95 g/mol
Exact Mass503.58
IUPAC Nameethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
SMILESCC.CC.CC.CC.CNCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H49N3O.4C2H6/c1-20(2,18-24-9)16-22(5,6)26-13-11-12-25(14-15-26)19-21(3,4)17-23(7,8)27-10;4*1-2/h24H,11-19H2,1-10H3;4*1-2H3
InChIKeyYKGXVPKFRPLJOP-UHFFFAOYSA-N
XLogP8.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
CID 123670940
4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane
CID 142367475
Ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 142409733
1-(4-Methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 142409734
N'-(4-methoxy-2,2,4-trimethylpentyl)-N-methyl-N'-propylethane-1,2-diamine
CID 144147499
1-(4-Methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane
CID 155031343
Ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
CID 156867103
Ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 165137891
2-(2-Ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-1-amine
CID 105586655
3-Cyclopropyl-1-(4-methoxy-2,2-dimethylbutyl)-3-methyl-1,4-diazepane
CID 105889568
3,3-Diethyl-1-(4-methoxy-2,2-dimethylbutyl)-1,4-diazepane
CID 105889656
3-Ethyl-1-(4-methoxy-2,2-dimethylbutyl)-3-methyl-1,4-diazepane
CID 105889697

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine?
The IUPAC name of ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine (CID 156867141) is ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine.
What is the SMILES notation for ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine?
The canonical SMILES for ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine is CC.CC.CC.CC.CNCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1.
What is the InChIKey of ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine?
The InChIKey is YKGXVPKFRPLJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N3O.4C2H6/c1-20(2,18-24-9)16-22(5,6)26-13-11-12-25(14-15-26)19-21(3,4)17-23(7,8)27-10;4*1-2/h24H,11-19H2,1-10H3;4*1-2H3.
What are the key properties of ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine?
ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine has a molecular weight of 503.95 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine is sourced from PubChem (CID 156867141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).