N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H35N3O+2 — CID 9300679

IUPACN-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)CNC(=O)C[NH+]1CC[NH+](Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H33N3O/c1-16(2)13-21-20(24)15-23-11-9-22(10-12-23)14-18-5-7-19(8-6-18)17(3)4/h5-8,16-17H,9-15H2,1-4H3,(H,21,24)/p+2
InChIKeyHRYVMLCXIPVGPA-UHFFFAOYSA-P
MW333.52 g/mol
LogP-0.13
Rot. Bonds7

About N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9300679) has the molecular formula C20H35N3O+2 and a molecular weight of 333.52 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9300679
Molecular FormulaC20H35N3O+2
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC NameN-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)CNC(=O)C[NH+]1CC[NH+](Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H33N3O/c1-16(2)13-21-20(24)15-23-11-9-22(10-12-23)14-18-5-7-19(8-6-18)17(3)4/h5-8,16-17H,9-15H2,1-4H3,(H,21,24)/p+2
InChIKeyHRYVMLCXIPVGPA-UHFFFAOYSA-P
XLogP-0.13
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8710472
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
CID 9258784
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8616885
N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
CID 8616489
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300692
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9300679) is N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)CNC(=O)C[NH+]1CC[NH+](Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is HRYVMLCXIPVGPA-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H33N3O/c1-16(2)13-21-20(24)15-23-11-9-22(10-12-23)14-18-5-7-19(8-6-18)17(3)4/h5-8,16-17H,9-15H2,1-4H3,(H,21,24)/p+2.
What are the key properties of N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 333.52 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9300679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).