1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine

C33H43N3O — CID 22111005

IUPAC1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine
SMILESCc1c(N)c(C)c(C(C)C)c2c1CC(C)(CN1CCC(NC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C33H43N3O/c1-22(2)29-24(4)30(34)23(3)28-20-33(5,37-32(28)29)21-36-18-16-27(17-19-36)35-31(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22,27,31,35H,16-21,34H2,1-5H3
InChIKeySHKMHXHCFKAAGZ-UHFFFAOYSA-N
MW497.73 g/mol
LogP6.55
Rot. Bonds7

About 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine

1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine (PubChem CID 22111005) has the molecular formula C33H43N3O and a molecular weight of 497.73 g/mol. Its IUPAC name is 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine
PubChem CID22111005
Molecular FormulaC33H43N3O
Molecular Weight497.73 g/mol
Exact Mass497.34
IUPAC Name1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine
SMILESCc1c(N)c(C)c(C(C)C)c2c1CC(C)(CN1CCC(NC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C33H43N3O/c1-22(2)29-24(4)30(34)23(3)28-20-33(5,37-32(28)29)21-36-18-16-27(17-19-36)35-31(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22,27,31,35H,16-21,34H2,1-5H3
InChIKeySHKMHXHCFKAAGZ-UHFFFAOYSA-N
XLogP6.55
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
The IUPAC name of 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine (CID 22111005) is 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine.
What is the SMILES notation for 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
The canonical SMILES for 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine is Cc1c(N)c(C)c(C(C)C)c2c1CC(C)(CN1CCC(NC(c3ccccc3)c3ccccc3)CC1)O2.
What is the InChIKey of 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
The InChIKey is SHKMHXHCFKAAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O/c1-22(2)29-24(4)30(34)23(3)28-20-33(5,37-32(28)29)21-36-18-16-27(17-19-36)35-31(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22,27,31,35H,16-21,34H2,1-5H3.
What are the key properties of 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine has a molecular weight of 497.73 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2,4,6-trimethyl-7-propan-2-yl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine is sourced from PubChem (CID 22111005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).