(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C26H37N3O2+2 — CID 9126968

IUPAC(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C26H35N3O2/c1-18(2)23-7-5-6-19(3)25(23)27-26(30)20(4)29-13-11-28(12-14-29)17-21-8-9-24-22(16-21)10-15-31-24/h5-9,16,18,20H,10-15,17H2,1-4H3,(H,27,30)/p+2/t20-/m1/s1
InChIKeyWFGHTNZPJRZHMJ-HXUWFJFHSA-P
MW423.60 g/mol
LogP1.36
Rot. Bonds6

About (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 9126968) has the molecular formula C26H37N3O2+2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID9126968
Molecular FormulaC26H37N3O2+2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C26H35N3O2/c1-18(2)23-7-5-6-19(3)25(23)27-26(30)20(4)29-13-11-28(12-14-29)17-21-8-9-24-22(16-21)10-15-31-24/h5-9,16,18,20H,10-15,17H2,1-4H3,(H,27,30)/p+2/t20-/m1/s1
InChIKeyWFGHTNZPJRZHMJ-HXUWFJFHSA-P
XLogP1.36
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9126958
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 9276131
1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442937
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 9127245
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 9126968) is (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is WFGHTNZPJRZHMJ-HXUWFJFHSA-P. The full InChI is InChI=1S/C26H35N3O2/c1-18(2)23-7-5-6-19(3)25(23)27-26(30)20(4)29-13-11-28(12-14-29)17-21-8-9-24-22(16-21)10-15-31-24/h5-9,16,18,20H,10-15,17H2,1-4H3,(H,27,30)/p+2/t20-/m1/s1.
What are the key properties of (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 423.60 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 9126968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).