(1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one

C20H31N3O2 — CID 163894410

IUPAC(1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one
SMILESCC(=O)[C@@H](NC(O)c1ccc(N2CCN(C)CC2)cc1)C1CCCC1
InChIInChI=1S/C20H31N3O2/c1-15(24)19(16-5-3-4-6-16)21-20(25)17-7-9-18(10-8-17)23-13-11-22(2)12-14-23/h7-10,16,19-21,25H,3-6,11-14H2,1-2H3/t19-,20?/m1/s1
InChIKeyQEIYZVWHBDYCOY-FIWHBWSRSA-N
MW345.49 g/mol
LogP2.17
Rot. Bonds6

About (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one

(1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one (PubChem CID 163894410) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one.

Molecular Properties

Compound Name(1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one
PubChem CID163894410
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one
SMILESCC(=O)[C@@H](NC(O)c1ccc(N2CCN(C)CC2)cc1)C1CCCC1
InChIInChI=1S/C20H31N3O2/c1-15(24)19(16-5-3-4-6-16)21-20(25)17-7-9-18(10-8-17)23-13-11-22(2)12-14-23/h7-10,16,19-21,25H,3-6,11-14H2,1-2H3/t19-,20?/m1/s1
InChIKeyQEIYZVWHBDYCOY-FIWHBWSRSA-N
XLogP2.17
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopentylethyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 143609284
N-cyclopentyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108505990
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
CID 141139652
2-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51176688
N-[(1S)-1-cyclohexyl-2-oxo-2-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68780493
N-cyclopentyl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109013548
2-acetamido-2-cyclopentyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 42924063
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53285947
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
3-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 170876139
N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24965610

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one?
The IUPAC name of (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one (CID 163894410) is (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one.
What is the SMILES notation for (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one?
The canonical SMILES for (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one is CC(=O)[C@@H](NC(O)c1ccc(N2CCN(C)CC2)cc1)C1CCCC1.
What is the InChIKey of (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one?
The InChIKey is QEIYZVWHBDYCOY-FIWHBWSRSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(24)19(16-5-3-4-6-16)21-20(25)17-7-9-18(10-8-17)23-13-11-22(2)12-14-23/h7-10,16,19-21,25H,3-6,11-14H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one?
(1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopentyl-1-[[hydroxy-[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]propan-2-one is sourced from PubChem (CID 163894410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).