N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide

C18H29N3O — CID 119548791

IUPACN-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide
SMILESCC(C)C(C(=O)NCCc1ccc(N)cc1)N1CCCCC1
InChIInChI=1S/C18H29N3O/c1-14(2)17(21-12-4-3-5-13-21)18(22)20-11-10-15-6-8-16(19)9-7-15/h6-9,14,17H,3-5,10-13,19H2,1-2H3,(H,20,22)
InChIKeyVBIUCHNPGLNPFF-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.44
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide

N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide (PubChem CID 119548791) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide
PubChem CID119548791
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide
SMILESCC(C)C(C(=O)NCCc1ccc(N)cc1)N1CCCCC1
InChIInChI=1S/C18H29N3O/c1-14(2)17(21-12-4-3-5-13-21)18(22)20-11-10-15-6-8-16(19)9-7-15/h6-9,14,17H,3-5,10-13,19H2,1-2H3,(H,20,22)
InChIKeyVBIUCHNPGLNPFF-UHFFFAOYSA-N
XLogP2.44
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide (CID 119548791) is N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide is CC(C)C(C(=O)NCCc1ccc(N)cc1)N1CCCCC1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide?
The InChIKey is VBIUCHNPGLNPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)17(21-12-4-3-5-13-21)18(22)20-11-10-15-6-8-16(19)9-7-15/h6-9,14,17H,3-5,10-13,19H2,1-2H3,(H,20,22).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide?
N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide has a molecular weight of 303.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide is sourced from PubChem (CID 119548791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).