(2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one

C18H29N3O3 — CID 11473127

IUPAC(2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCOc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)c(OC)c1
InChIInChI=1S/C18H29N3O3/c1-23-15-7-6-14(17(12-15)24-2)13-20-9-8-16(19)18(22)21-10-4-3-5-11-21/h6-7,12,16,20H,3-5,8-11,13,19H2,1-2H3/t16-/m0/s1
InChIKeyLDLSKWXXGOYYEN-INIZCTEOSA-N
MW335.45 g/mol
LogP1.52
Rot. Bonds8

About (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one

(2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (PubChem CID 11473127) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
PubChem CID11473127
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCOc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)c(OC)c1
InChIInChI=1S/C18H29N3O3/c1-23-15-7-6-14(17(12-15)24-2)13-20-9-8-16(19)18(22)21-10-4-3-5-11-21/h6-7,12,16,20H,3-5,8-11,13,19H2,1-2H3/t16-/m0/s1
InChIKeyLDLSKWXXGOYYEN-INIZCTEOSA-N
XLogP1.52
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (CID 11473127) is (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is COc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)c(OC)c1.
What is the InChIKey of (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The InChIKey is LDLSKWXXGOYYEN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-23-15-7-6-14(17(12-15)24-2)13-20-9-8-16(19)18(22)21-10-4-3-5-11-21/h6-7,12,16,20H,3-5,8-11,13,19H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
(2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 11473127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).