(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

C22H28ClN3O2+2 — CID 9126744

IUPAC(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H26ClN3O2/c1-16(22(27)24-20-4-2-3-19(23)14-20)26-10-8-25(9-11-26)15-17-5-6-21-18(13-17)7-12-28-21/h2-6,13-14,16H,7-12,15H2,1H3,(H,24,27)/p+2/t16-/m0/s1
InChIKeyKGDNLJDWFMKQIP-INIZCTEOSA-P
MW401.94 g/mol
LogP0.59
Rot. Bonds5

About (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9126744) has the molecular formula C22H28ClN3O2+2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
PubChem CID9126744
Molecular FormulaC22H28ClN3O2+2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H26ClN3O2/c1-16(22(27)24-20-4-2-3-19(23)14-20)26-10-8-25(9-11-26)15-17-5-6-21-18(13-17)7-12-28-21/h2-6,13-14,16H,7-12,15H2,1H3,(H,24,27)/p+2/t16-/m0/s1
InChIKeyKGDNLJDWFMKQIP-INIZCTEOSA-P
XLogP0.59
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 50.59
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)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9126958
(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
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(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
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (CID 9126744) is (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is C[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is KGDNLJDWFMKQIP-INIZCTEOSA-P. The full InChI is InChI=1S/C22H26ClN3O2/c1-16(22(27)24-20-4-2-3-19(23)14-20)26-10-8-25(9-11-26)15-17-5-6-21-18(13-17)7-12-28-21/h2-6,13-14,16H,7-12,15H2,1H3,(H,24,27)/p+2/t16-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 401.94 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9126744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).