(2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one

C29H41N3O2 — CID 10004622

IUPAC(2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one
SMILESCC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1
InChIInChI=1S/C29H41N3O2/c1-22(2)14-19-32(26-15-17-31(18-16-26)29(33)28(30)20-23(3)4)25-10-12-27(13-11-25)34-21-24-8-6-5-7-9-24/h5-14,23,26,28H,15-21,30H2,1-4H3/t28-/m0/s1
InChIKeySQIXRXHMHVGSSD-NDEPHWFRSA-N
MW463.67 g/mol
LogP5.40
Rot. Bonds10

About (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one

(2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one (PubChem CID 10004622) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one
PubChem CID10004622
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name(2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one
SMILESCC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1
InChIInChI=1S/C29H41N3O2/c1-22(2)14-19-32(26-15-17-31(18-16-26)29(33)28(30)20-23(3)4)25-10-12-27(13-11-25)34-21-24-8-6-5-7-9-24/h5-14,23,26,28H,15-21,30H2,1-4H3/t28-/m0/s1
InChIKeySQIXRXHMHVGSSD-NDEPHWFRSA-N
XLogP5.40
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one (CID 10004622) is (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one is CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one?
The InChIKey is SQIXRXHMHVGSSD-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-22(2)14-19-32(26-15-17-31(18-16-26)29(33)28(30)20-23(3)4)25-10-12-27(13-11-25)34-21-24-8-6-5-7-9-24/h5-14,23,26,28H,15-21,30H2,1-4H3/t28-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one has a molecular weight of 463.67 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 10004622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).