2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid

C22H38N4O4 — CID 28959904

IUPAC2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H38N4O4/c1-17(27)25-13-11-24(12-14-25)9-7-19-16-26(10-8-18(19)15-21(28)29)22(30)23-20-5-3-2-4-6-20/h18-20H,2-16H2,1H3,(H,23,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyCEBAPLJCYYSTJZ-OALUTQOASA-N
MW422.57 g/mol
LogP2.00
Rot. Bonds6

About 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 28959904) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID28959904
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H38N4O4/c1-17(27)25-13-11-24(12-14-25)9-7-19-16-26(10-8-18(19)15-21(28)29)22(30)23-20-5-3-2-4-6-20/h18-20H,2-16H2,1H3,(H,23,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyCEBAPLJCYYSTJZ-OALUTQOASA-N
XLogP2.00
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-(cyclohexylcarbamoyl)-3-(2-piperazin-1-ylethyl)piperidin-4-yl]acetic acid
CID 75111317
2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74577041
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959865
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313352
3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61194091
2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799489
tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
CID 74576665
2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959701
2-[(3R,4S)-1-acetyl-3-ethylpiperidin-4-yl]-N-cyclohexylacetamide
CID 40587829
N-cycloheptyl-4-ethylpiperazine-1-carboxamide
CID 108988502
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid
CID 162802683
3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322944

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid (CID 28959904) is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid is CC(=O)N1CCN(CC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is CEBAPLJCYYSTJZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H38N4O4/c1-17(27)25-13-11-24(12-14-25)9-7-19-16-26(10-8-18(19)15-21(28)29)22(30)23-20-5-3-2-4-6-20/h18-20H,2-16H2,1H3,(H,23,30)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 422.57 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).