N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide

C26H37N3O4 — CID 13424443

IUPACN-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide
SMILESCC#CC1(OCC(O)CN2CCN(CC(=O)Nc3ccccc3C(C)=O)CC2)CCCCC1
InChIInChI=1S/C26H37N3O4/c1-3-11-26(12-7-4-8-13-26)33-20-22(31)18-28-14-16-29(17-15-28)19-25(32)27-24-10-6-5-9-23(24)21(2)30/h5-6,9-10,22,31H,4,7-8,12-20H2,1-2H3,(H,27,32)
InChIKeyAEMWBLUXWWXTBP-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.55
Rot. Bonds9

About N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide

N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide (PubChem CID 13424443) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide
PubChem CID13424443
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC NameN-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide
SMILESCC#CC1(OCC(O)CN2CCN(CC(=O)Nc3ccccc3C(C)=O)CC2)CCCCC1
InChIInChI=1S/C26H37N3O4/c1-3-11-26(12-7-4-8-13-26)33-20-22(31)18-28-14-16-29(17-15-28)19-25(32)27-24-10-6-5-9-23(24)21(2)30/h5-6,9-10,22,31H,4,7-8,12-20H2,1-2H3,(H,27,32)
InChIKeyAEMWBLUXWWXTBP-UHFFFAOYSA-N
XLogP2.55
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetylphenyl)-2-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]acetamide
CID 122138586
N-(2-acetylphenyl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 8902773
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
N-(2-acetylphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106672145
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
2-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 112771667
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
1-[2-(2-acetylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906608
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
CID 30726256
N-(2-acetylphenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetamide
CID 35252913
N-(2-acetylphenyl)-2-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]acetamide
CID 35207173
N-(2-acetylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592653

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide (CID 13424443) is N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide is CC#CC1(OCC(O)CN2CCN(CC(=O)Nc3ccccc3C(C)=O)CC2)CCCCC1.
What is the InChIKey of N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide?
The InChIKey is AEMWBLUXWWXTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-3-11-26(12-7-4-8-13-26)33-20-22(31)18-28-14-16-29(17-15-28)19-25(32)27-24-10-6-5-9-23(24)21(2)30/h5-6,9-10,22,31H,4,7-8,12-20H2,1-2H3,(H,27,32).
What are the key properties of N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide?
N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide has a molecular weight of 455.60 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-2-[4-[2-hydroxy-3-(1-prop-1-ynylcyclohexyl)oxypropyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 13424443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).