4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide

C22H29N4O2+ — CID 9295105

IUPAC4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-17(24-20-10-8-19(9-11-20)21(27)23-2)22(28)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-11,17,24H,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyFUSXGCKQZTYFFU-KRWDZBQOSA-O
MW381.50 g/mol
LogP0.77
Rot. Bonds6

About 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide

4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide (PubChem CID 9295105) has the molecular formula C22H29N4O2+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide
PubChem CID9295105
Molecular FormulaC22H29N4O2+
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-17(24-20-10-8-19(9-11-20)21(27)23-2)22(28)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-11,17,24H,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyFUSXGCKQZTYFFU-KRWDZBQOSA-O
XLogP0.77
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide (CID 9295105) is 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(N[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
The InChIKey is FUSXGCKQZTYFFU-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H28N4O2/c1-17(24-20-10-8-19(9-11-20)21(27)23-2)22(28)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-11,17,24H,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m0/s1.
What are the key properties of 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide has a molecular weight of 381.50 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 9295105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).