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

C34H45N3O — CID 139785970

IUPAC1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine
SMILESCc1c(N)c(C)c(C(C)(C)C)c2c1CC(C)(CN1CCC(NC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C34H45N3O/c1-23-28-21-34(6,38-32(28)29(33(3,4)5)24(2)30(23)35)22-37-19-17-27(18-20-37)36-31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,27,31,36H,17-22,35H2,1-6H3
InChIKeyNWFUTDHUKVDRPU-UHFFFAOYSA-N
MW511.75 g/mol
LogP6.72
Rot. Bonds6

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

1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine (PubChem CID 139785970) has the molecular formula C34H45N3O and a molecular weight of 511.75 g/mol. Its IUPAC name is 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine
PubChem CID139785970
Molecular FormulaC34H45N3O
Molecular Weight511.75 g/mol
Exact Mass511.36
IUPAC Name1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine
SMILESCc1c(N)c(C)c(C(C)(C)C)c2c1CC(C)(CN1CCC(NC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C34H45N3O/c1-23-28-21-34(6,38-32(28)29(33(3,4)5)24(2)30(23)35)22-37-19-17-27(18-20-37)36-31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,27,31,36H,17-22,35H2,1-6H3
InChIKeyNWFUTDHUKVDRPU-UHFFFAOYSA-N
XLogP6.72
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 56.72
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-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
The IUPAC name of 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine (CID 139785970) is 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine.
What is the SMILES notation for 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
The canonical SMILES for 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine is Cc1c(N)c(C)c(C(C)(C)C)c2c1CC(C)(CN1CCC(NC(c3ccccc3)c3ccccc3)CC1)O2.
What is the InChIKey of 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
The InChIKey is NWFUTDHUKVDRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O/c1-23-28-21-34(6,38-32(28)29(33(3,4)5)24(2)30(23)35)22-37-19-17-27(18-20-37)36-31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,27,31,36H,17-22,35H2,1-6H3.
What are the key properties of 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine?
1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine has a molecular weight of 511.75 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-7-tert-butyl-2,4,6-trimethyl-3H-1-benzofuran-2-yl)methyl]-N-benzhydrylpiperidin-4-amine is sourced from PubChem (CID 139785970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).