(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide

C24H31N3O2+2 — CID 9127245

IUPAC(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
SMILESO=C(NC1CC1)[C@@H](c1ccccc1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C24H29N3O2/c28-24(25-21-7-8-21)23(19-4-2-1-3-5-19)27-13-11-26(12-14-27)17-18-6-9-22-20(16-18)10-15-29-22/h1-6,9,16,21,23H,7-8,10-15,17H2,(H,25,28)/p+2/t23-/m1/s1
InChIKeyYEMAMQUDROOXFT-HSZRJFAPSA-P
MW393.53 g/mol
LogP-0.08
Rot. Bonds6

About (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide

(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide (PubChem CID 9127245) has the molecular formula C24H31N3O2+2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
PubChem CID9127245
Molecular FormulaC24H31N3O2+2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
SMILESO=C(NC1CC1)[C@@H](c1ccccc1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C24H29N3O2/c28-24(25-21-7-8-21)23(19-4-2-1-3-5-19)27-13-11-26(12-14-27)17-18-6-9-22-20(16-18)10-15-29-22/h1-6,9,16,21,23H,7-8,10-15,17H2,(H,25,28)/p+2/t23-/m1/s1
InChIKeyYEMAMQUDROOXFT-HSZRJFAPSA-P
XLogP-0.08
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 5-0.08
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

N-(cyclopentylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9126841
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9126958
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123044
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123043
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
(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
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127292
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155
phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
CID 9126882

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide?
The IUPAC name of (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide (CID 9127245) is (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide is O=C(NC1CC1)[C@@H](c1ccccc1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide?
The InChIKey is YEMAMQUDROOXFT-HSZRJFAPSA-P. The full InChI is InChI=1S/C24H29N3O2/c28-24(25-21-7-8-21)23(19-4-2-1-3-5-19)27-13-11-26(12-14-27)17-18-6-9-22-20(16-18)10-15-29-22/h1-6,9,16,21,23H,7-8,10-15,17H2,(H,25,28)/p+2/t23-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide?
(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide has a molecular weight of 393.53 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide is sourced from PubChem (CID 9127245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).