N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine

C31H66N4O2 — CID 135179578

IUPACN-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(CC[C@@H](OCCCOCCNC(C)(C)C)C(C)(C)C)CCN1CCN(CCNC(C)(C)C)CC1
InChIInChI=1S/C31H66N4O2/c1-28(2,3)27(37-25-12-24-36-26-17-33-30(7,8)9)13-14-31(10,11)15-18-34-20-22-35(23-21-34)19-16-32-29(4,5)6/h27,32-33H,12-26H2,1-11H3/t27-/m1/s1
InChIKeyVUGNMWBVWZCIAG-HHHXNRCGSA-N
MW526.90 g/mol
LogP5.41
Rot. Bonds17

About N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine

N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine (PubChem CID 135179578) has the molecular formula C31H66N4O2 and a molecular weight of 526.90 g/mol. Its IUPAC name is N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine
PubChem CID135179578
Molecular FormulaC31H66N4O2
Molecular Weight526.90 g/mol
Exact Mass526.52
IUPAC NameN-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(CC[C@@H](OCCCOCCNC(C)(C)C)C(C)(C)C)CCN1CCN(CCNC(C)(C)C)CC1
InChIInChI=1S/C31H66N4O2/c1-28(2,3)27(37-25-12-24-36-26-17-33-30(7,8)9)13-14-31(10,11)15-18-34-20-22-35(23-21-34)19-16-32-29(4,5)6/h27,32-33H,12-26H2,1-11H3/t27-/m1/s1
InChIKeyVUGNMWBVWZCIAG-HHHXNRCGSA-N
XLogP5.41
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 55.41
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-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine (CID 135179578) is N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine is CC(C)(CC[C@@H](OCCCOCCNC(C)(C)C)C(C)(C)C)CCN1CCN(CCNC(C)(C)C)CC1.
What is the InChIKey of N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine?
The InChIKey is VUGNMWBVWZCIAG-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H66N4O2/c1-28(2,3)27(37-25-12-24-36-26-17-33-30(7,8)9)13-14-31(10,11)15-18-34-20-22-35(23-21-34)19-16-32-29(4,5)6/h27,32-33H,12-26H2,1-11H3/t27-/m1/s1.
What are the key properties of N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine?
N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine has a molecular weight of 526.90 g/mol, XLogP of 5.41, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 135179578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).