(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

C24H34N4O2+2 — CID 8902549

IUPAC(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-19-9-11-22(12-10-19)25-23(29)18-26(3)24(30)20(2)28-15-13-27(14-16-28)17-21-7-5-4-6-8-21/h4-12,20H,13-18H2,1-3H3,(H,25,29)/p+2/t20-/m0/s1
InChIKeyIMERBOACKSKVEH-FQEVSTJZSA-P
MW410.56 g/mol
LogP-0.24
Rot. Bonds7

About (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (PubChem CID 8902549) has the molecular formula C24H34N4O2+2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
PubChem CID8902549
Molecular FormulaC24H34N4O2+2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-19-9-11-22(12-10-19)25-23(29)18-26(3)24(30)20(2)28-15-13-27(14-16-28)17-21-7-5-4-6-8-21/h4-12,20H,13-18H2,1-3H3,(H,25,29)/p+2/t20-/m0/s1
InChIKeyIMERBOACKSKVEH-FQEVSTJZSA-P
XLogP-0.24
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide with MolForge

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Related Compounds

(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8895935
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725879
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931364
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024649
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8902431
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
N-(2-anilino-2-oxoethyl)-N-methyl-2-(4-methylphenoxy)propanamide
CID 46808222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (CID 8902549) is (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The InChIKey is IMERBOACKSKVEH-FQEVSTJZSA-P. The full InChI is InChI=1S/C24H32N4O2/c1-19-9-11-22(12-10-19)25-23(29)18-26(3)24(30)20(2)28-15-13-27(14-16-28)17-21-7-5-4-6-8-21/h4-12,20H,13-18H2,1-3H3,(H,25,29)/p+2/t20-/m0/s1.
What are the key properties of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide has a molecular weight of 410.56 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 8902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).