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

C21H35N3O+2 — CID 8616885

IUPACN-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C3CC3)CC2)cc1
InChIInChI=1S/C21H33N3O/c1-16(2)19-6-4-18(5-7-19)14-23-10-12-24(13-11-23)15-21(25)22-17(3)20-8-9-20/h4-7,16-17,20H,8-15H2,1-3H3,(H,22,25)/p+2/t17-/m0/s1
InChIKeyNDYLRESWASZQFF-KRWDZBQOSA-P
MW345.53 g/mol
LogP0.01
Rot. Bonds7

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

N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8616885) has the molecular formula C21H35N3O+2 and a molecular weight of 345.53 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8616885
Molecular FormulaC21H35N3O+2
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC NameN-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C3CC3)CC2)cc1
InChIInChI=1S/C21H33N3O/c1-16(2)19-6-4-18(5-7-19)14-23-10-12-24(13-11-23)15-21(25)22-17(3)20-8-9-20/h4-7,16-17,20H,8-15H2,1-3H3,(H,22,25)/p+2/t17-/m0/s1
InChIKeyNDYLRESWASZQFF-KRWDZBQOSA-P
XLogP0.01
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide with MolForge

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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
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300679
2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8790788
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300692
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
CID 8616489
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8754414
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8902485

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8616885) is N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)c1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C3CC3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is NDYLRESWASZQFF-KRWDZBQOSA-P. The full InChI is InChI=1S/C21H33N3O/c1-16(2)19-6-4-18(5-7-19)14-23-10-12-24(13-11-23)15-21(25)22-17(3)20-8-9-20/h4-7,16-17,20H,8-15H2,1-3H3,(H,22,25)/p+2/t17-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 345.53 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8616885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).