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

C30H53N3 — CID 54561619

IUPAC(3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine
SMILESCC(C)CCN(c1ccc(CCC2CCCCC2)cc1)[C@H]1CCCN(CC(N)CC(C)C)C1
InChIInChI=1S/C30H53N3/c1-24(2)18-20-33(30-11-8-19-32(23-30)22-28(31)21-25(3)4)29-16-14-27(15-17-29)13-12-26-9-6-5-7-10-26/h14-17,24-26,28,30H,5-13,18-23,31H2,1-4H3/t28?,30-/m0/s1
InChIKeyZQYATPQFZXQSEP-TXDWVUBVSA-N
MW455.78 g/mol
LogP6.89
Rot. Bonds12

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

(3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine (PubChem CID 54561619) has the molecular formula C30H53N3 and a molecular weight of 455.78 g/mol. Its IUPAC name is (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine
PubChem CID54561619
Molecular FormulaC30H53N3
Molecular Weight455.78 g/mol
Exact Mass455.42
IUPAC Name(3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine
SMILESCC(C)CCN(c1ccc(CCC2CCCCC2)cc1)[C@H]1CCCN(CC(N)CC(C)C)C1
InChIInChI=1S/C30H53N3/c1-24(2)18-20-33(30-11-8-19-32(23-30)22-28(31)21-25(3)4)29-16-14-27(15-17-29)13-12-26-9-6-5-7-10-26/h14-17,24-26,28,30H,5-13,18-23,31H2,1-4H3/t28?,30-/m0/s1
InChIKeyZQYATPQFZXQSEP-TXDWVUBVSA-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 (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine?
The IUPAC name of (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine (CID 54561619) is (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine.
What is the SMILES notation for (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine?
The canonical SMILES for (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine is CC(C)CCN(c1ccc(CCC2CCCCC2)cc1)[C@H]1CCCN(CC(N)CC(C)C)C1.
What is the InChIKey of (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine?
The InChIKey is ZQYATPQFZXQSEP-TXDWVUBVSA-N. The full InChI is InChI=1S/C30H53N3/c1-24(2)18-20-33(30-11-8-19-32(23-30)22-28(31)21-25(3)4)29-16-14-27(15-17-29)13-12-26-9-6-5-7-10-26/h14-17,24-26,28,30H,5-13,18-23,31H2,1-4H3/t28?,30-/m0/s1.
What are the key properties of (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine?
(3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-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 (3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine is sourced from PubChem (CID 54561619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).