N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide

C23H31N3O2+2 — CID 9103828

IUPACN-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)[C@@H](C)[NH+]2CC[NH+](Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H29N3O2/c1-17-5-4-6-20(15-17)16-25-11-13-26(14-12-25)18(2)23(28)21-7-9-22(10-8-21)24-19(3)27/h4-10,15,18H,11-14,16H2,1-3H3,(H,24,27)/p+2/t18-/m1/s1
InChIKeyCOWZCRXQYDVFQE-GOSISDBHSA-P
MW381.52 g/mol
LogP0.51
Rot. Bonds6

About N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide

N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide (PubChem CID 9103828) has the molecular formula C23H31N3O2+2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
PubChem CID9103828
Molecular FormulaC23H31N3O2+2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)[C@@H](C)[NH+]2CC[NH+](Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H29N3O2/c1-17-5-4-6-20(15-17)16-25-11-13-26(14-12-25)18(2)23(28)21-7-9-22(10-8-21)24-19(3)27/h4-10,15,18H,11-14,16H2,1-3H3,(H,24,27)/p+2/t18-/m1/s1
InChIKeyCOWZCRXQYDVFQE-GOSISDBHSA-P
XLogP0.51
TPSA55.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9266186
N-[4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanoyl]phenyl]acetamide
CID 42916797
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
CID 7109033
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide (CID 9103828) is N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)[C@@H](C)[NH+]2CC[NH+](Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide?
The InChIKey is COWZCRXQYDVFQE-GOSISDBHSA-P. The full InChI is InChI=1S/C23H29N3O2/c1-17-5-4-6-20(15-17)16-25-11-13-26(14-12-25)18(2)23(28)21-7-9-22(10-8-21)24-19(3)27/h4-10,15,18H,11-14,16H2,1-3H3,(H,24,27)/p+2/t18-/m1/s1.
What are the key properties of N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide?
N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide has a molecular weight of 381.52 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide is sourced from PubChem (CID 9103828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).