(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate

C18H28N3O3+ — CID 7421988

IUPAC(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
SMILESCC(C)c1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-13(2)14-4-6-15(7-5-14)19-17(22)12-16(18(23)24)21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/p+1/t16-/m1/s1
InChIKeyIVUZYVDGUHPPDW-MRXNPFEDSA-O
MW334.44 g/mol
LogP-2.33
Rot. Bonds6

About (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate

(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate (PubChem CID 7421988) has the molecular formula C18H28N3O3+ and a molecular weight of 334.44 g/mol. Its IUPAC name is (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate.

Molecular Properties

Compound Name(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
PubChem CID7421988
Molecular FormulaC18H28N3O3+
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
SMILESCC(C)c1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-13(2)14-4-6-15(7-5-14)19-17(22)12-16(18(23)24)21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/p+1/t16-/m1/s1
InChIKeyIVUZYVDGUHPPDW-MRXNPFEDSA-O
XLogP-2.33
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-2.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate with MolForge

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Related Compounds

(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422150
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 5143003
(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7421948
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 7422101
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 8896302
(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422250
(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591734
(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422228
2-iodo-N-(4-propan-2-ylphenyl)acetamide
CID 60723215
(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
CID 122038999
5-oxo-5-(4-propan-2-ylanilino)pentanoate
CID 7038718
3-cyano-N-(4-propan-2-ylphenyl)butanamide
CID 82115706

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
The IUPAC name of (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate (CID 7421988) is (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate.
What is the SMILES notation for (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
The canonical SMILES for (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate is CC(C)c1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
The InChIKey is IVUZYVDGUHPPDW-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)14-4-6-15(7-5-14)19-17(22)12-16(18(23)24)21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate has a molecular weight of 334.44 g/mol, XLogP of -2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate is sourced from PubChem (CID 7421988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).