N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine

C27H55N3O — CID 170021341

IUPACN-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine
SMILESCC(CC1CN(C(C)(C)C)CC1CN1CCC(C(C)(C)C)CC1)OCCNC(C)(C)C
InChIInChI=1S/C27H55N3O/c1-21(31-16-13-28-26(5,6)7)17-22-19-30(27(8,9)10)20-23(22)18-29-14-11-24(12-15-29)25(2,3)4/h21-24,28H,11-20H2,1-10H3
InChIKeyUFCNXGHPXOBGEK-UHFFFAOYSA-N
MW437.76 g/mol
LogP5.27
Rot. Bonds8

About N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine

N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine (PubChem CID 170021341) has the molecular formula C27H55N3O and a molecular weight of 437.76 g/mol. Its IUPAC name is N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine
PubChem CID170021341
Molecular FormulaC27H55N3O
Molecular Weight437.76 g/mol
Exact Mass437.43
IUPAC NameN-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine
SMILESCC(CC1CN(C(C)(C)C)CC1CN1CCC(C(C)(C)C)CC1)OCCNC(C)(C)C
InChIInChI=1S/C27H55N3O/c1-21(31-16-13-28-26(5,6)7)17-22-19-30(27(8,9)10)20-23(22)18-29-14-11-24(12-15-29)25(2,3)4/h21-24,28H,11-20H2,1-10H3
InChIKeyUFCNXGHPXOBGEK-UHFFFAOYSA-N
XLogP5.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine (CID 170021341) is N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine is CC(CC1CN(C(C)(C)C)CC1CN1CCC(C(C)(C)C)CC1)OCCNC(C)(C)C.
What is the InChIKey of N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine?
The InChIKey is UFCNXGHPXOBGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3O/c1-21(31-16-13-28-26(5,6)7)17-22-19-30(27(8,9)10)20-23(22)18-29-14-11-24(12-15-29)25(2,3)4/h21-24,28H,11-20H2,1-10H3.
What are the key properties of N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine?
N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine has a molecular weight of 437.76 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-3-yl]propan-2-yloxy]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 170021341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).