(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C19H32N4O2+2 — CID 9300435

IUPAC(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C19H30N4O2/c1-14(2)17-7-5-16(6-8-17)13-22-9-11-23(12-10-22)15(3)18(24)21-19(25)20-4/h5-8,14-15H,9-13H2,1-4H3,(H2,20,21,24,25)/p+2/t15-/m1/s1
InChIKeyIXOXQDANDBMORC-OAHLLOKOSA-P
MW348.49 g/mol
LogP-1.06
Rot. Bonds5

About (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9300435) has the molecular formula C19H32N4O2+2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9300435
Molecular FormulaC19H32N4O2+2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C19H30N4O2/c1-14(2)17-7-5-16(6-8-17)13-22-9-11-23(12-10-22)15(3)18(24)21-19(25)20-4/h5-8,14-15H,9-13H2,1-4H3,(H2,20,21,24,25)/p+2/t15-/m1/s1
InChIKeyIXOXQDANDBMORC-OAHLLOKOSA-P
XLogP-1.06
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531273
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300679
N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8710472
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
CID 8616489
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774085
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9300435) is (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is CNC(=O)NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is IXOXQDANDBMORC-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)17-7-5-16(6-8-17)13-22-9-11-23(12-10-22)15(3)18(24)21-19(25)20-4/h5-8,14-15H,9-13H2,1-4H3,(H2,20,21,24,25)/p+2/t15-/m1/s1.
What are the key properties of (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 348.49 g/mol, XLogP of -1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9300435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).