N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine

C31H54N4O2 — CID 134339716

IUPACN-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine
SMILESCNCCOCCn1ccc(C(C)(C)CCC(C)(C)NCCCOCc2cccc(CC(C)(C)C)c2)n1
InChIInChI=1S/C31H54N4O2/c1-29(2,3)24-26-11-9-12-27(23-26)25-37-20-10-16-33-31(6,7)15-14-30(4,5)28-13-18-35(34-28)19-22-36-21-17-32-8/h9,11-13,18,23,32-33H,10,14-17,19-22,24-25H2,1-8H3
InChIKeyKCNFKMMDEBTHOT-UHFFFAOYSA-N
MW514.80 g/mol
LogP5.74
Rot. Bonds18

About N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine

N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine (PubChem CID 134339716) has the molecular formula C31H54N4O2 and a molecular weight of 514.80 g/mol. Its IUPAC name is N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine.

Molecular Properties

Compound NameN-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine
PubChem CID134339716
Molecular FormulaC31H54N4O2
Molecular Weight514.80 g/mol
Exact Mass514.42
IUPAC NameN-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine
SMILESCNCCOCCn1ccc(C(C)(C)CCC(C)(C)NCCCOCc2cccc(CC(C)(C)C)c2)n1
InChIInChI=1S/C31H54N4O2/c1-29(2,3)24-26-11-9-12-27(23-26)25-37-20-10-16-33-31(6,7)15-14-30(4,5)28-13-18-35(34-28)19-22-36-21-17-32-8/h9,11-13,18,23,32-33H,10,14-17,19-22,24-25H2,1-8H3
InChIKeyKCNFKMMDEBTHOT-UHFFFAOYSA-N
XLogP5.74
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine?
The IUPAC name of N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine (CID 134339716) is N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine.
What is the SMILES notation for N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine?
The canonical SMILES for N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine is CNCCOCCn1ccc(C(C)(C)CCC(C)(C)NCCCOCc2cccc(CC(C)(C)C)c2)n1.
What is the InChIKey of N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine?
The InChIKey is KCNFKMMDEBTHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O2/c1-29(2,3)24-26-11-9-12-27(23-26)25-37-20-10-16-33-31(6,7)15-14-30(4,5)28-13-18-35(34-28)19-22-36-21-17-32-8/h9,11-13,18,23,32-33H,10,14-17,19-22,24-25H2,1-8H3.
What are the key properties of N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine?
N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine has a molecular weight of 514.80 g/mol, XLogP of 5.74, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine is sourced from PubChem (CID 134339716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).