N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H29N3O2+2 — CID 8596471

IUPACN-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccco2)CC1
InChIInChI=1S/C20H27N3O2/c1-16-6-3-4-7-18(16)14-22-9-11-23(12-10-22)15-20(24)21-17(2)19-8-5-13-25-19/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,21,24)/p+2/t17-/m0/s1
InChIKeyVQVCBBJVZOWNCK-KRWDZBQOSA-P
MW343.47 g/mol
LogP-0.25
Rot. Bonds6

About N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8596471) has the molecular formula C20H29N3O2+2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8596471
Molecular FormulaC20H29N3O2+2
Molecular Weight343.47 g/mol
Exact Mass343.22
IUPAC NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccco2)CC1
InChIInChI=1S/C20H27N3O2/c1-16-6-3-4-7-18(16)14-22-9-11-23(12-10-22)15-20(24)21-17(2)19-8-5-13-25-19/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,21,24)/p+2/t17-/m0/s1
InChIKeyVQVCBBJVZOWNCK-KRWDZBQOSA-P
XLogP-0.25
TPSA51.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795448
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596472
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8597391
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257283
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348668
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8690901
N-[1-(furan-2-yl)ethyl]-2-piperazin-1-ylacetamide
CID 43162415
N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257348
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257321

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8596471) is N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccccc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccco2)CC1.
What is the InChIKey of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VQVCBBJVZOWNCK-KRWDZBQOSA-P. The full InChI is InChI=1S/C20H27N3O2/c1-16-6-3-4-7-18(16)14-22-9-11-23(12-10-22)15-20(24)21-17(2)19-8-5-13-25-19/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,21,24)/p+2/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 343.47 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8596471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).