2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

C30H37N3O — CID 10813650

IUPAC2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C30H37N3O/c1-21-22(2)29-26(23(3)27(21)31)19-30(4,34-29)20-32-15-17-33(18-16-32)28(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,28H,15-20,31H2,1-4H3
InChIKeyMVSGXQSDPNEATA-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.29
Rot. Bonds5

About 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (PubChem CID 10813650) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
PubChem CID10813650
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C30H37N3O/c1-21-22(2)29-26(23(3)27(21)31)19-30(4,34-29)20-32-15-17-33(18-16-32)28(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,28H,15-20,31H2,1-4H3
InChIKeyMVSGXQSDPNEATA-UHFFFAOYSA-N
XLogP5.29
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.29
H-Bond Donors ≤ 51
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 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (CID 10813650) is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)O2.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The InChIKey is MVSGXQSDPNEATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O/c1-21-22(2)29-26(23(3)27(21)31)19-30(4,34-29)20-32-15-17-33(18-16-32)28(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,28H,15-20,31H2,1-4H3.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine has a molecular weight of 455.65 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10813650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).