1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine

C30H53N3 — CID 54168793

IUPAC1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
SMILESCC(C)CCN(c1ccc(CCC2CCCCC2)cc1)C1CCN(C[C@H](N)CC(C)C)CC1
InChIInChI=1S/C30H53N3/c1-24(2)16-21-33(30-17-19-32(20-18-30)23-28(31)22-25(3)4)29-14-12-27(13-15-29)11-10-26-8-6-5-7-9-26/h12-15,24-26,28,30H,5-11,16-23,31H2,1-4H3/t28-/m1/s1
InChIKeyOTODFLBRCQREFI-MUUNZHRXSA-N
MW455.78 g/mol
LogP6.89
Rot. Bonds12

About 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine

1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine (PubChem CID 54168793) has the molecular formula C30H53N3 and a molecular weight of 455.78 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
PubChem CID54168793
Molecular FormulaC30H53N3
Molecular Weight455.78 g/mol
Exact Mass455.42
IUPAC Name1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
SMILESCC(C)CCN(c1ccc(CCC2CCCCC2)cc1)C1CCN(C[C@H](N)CC(C)C)CC1
InChIInChI=1S/C30H53N3/c1-24(2)16-21-33(30-17-19-32(20-18-30)23-28(31)22-25(3)4)29-14-12-27(13-15-29)11-10-26-8-6-5-7-9-26/h12-15,24-26,28,30H,5-11,16-23,31H2,1-4H3/t28-/m1/s1
InChIKeyOTODFLBRCQREFI-MUUNZHRXSA-N
XLogP6.89
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.78
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine?
The IUPAC name of 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine (CID 54168793) is 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine.
What is the SMILES notation for 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine?
The canonical SMILES for 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine is CC(C)CCN(c1ccc(CCC2CCCCC2)cc1)C1CCN(C[C@H](N)CC(C)C)CC1.
What is the InChIKey of 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine?
The InChIKey is OTODFLBRCQREFI-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H53N3/c1-24(2)16-21-33(30-17-19-32(20-18-30)23-28(31)22-25(3)4)29-14-12-27(13-15-29)11-10-26-8-6-5-7-9-26/h12-15,24-26,28,30H,5-11,16-23,31H2,1-4H3/t28-/m1/s1.
What are the key properties of 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine?
1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine has a molecular weight of 455.78 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine is sourced from PubChem (CID 54168793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).