1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one

C25H33ClN2O2 — CID 122500287

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one
SMILESCCc1ccccc1[C@@H](O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C25H33ClN2O2/c1-4-18-7-5-6-8-22(18)24(29)27-23(17(2)3)25(30)28-15-13-20(14-16-28)19-9-11-21(26)12-10-19/h5-12,17,20,23-24,27,29H,4,13-16H2,1-3H3/t23?,24-/m1/s1
InChIKeyWZPSIIGFQJLJFR-XMMISQBUSA-N
MW429.00 g/mol
LogP4.91
Rot. Bonds7

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one (PubChem CID 122500287) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one
PubChem CID122500287
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one
SMILESCCc1ccccc1[C@@H](O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C25H33ClN2O2/c1-4-18-7-5-6-8-22(18)24(29)27-23(17(2)3)25(30)28-15-13-20(14-16-28)19-9-11-21(26)12-10-19/h5-12,17,20,23-24,27,29H,4,13-16H2,1-3H3/t23?,24-/m1/s1
InChIKeyWZPSIIGFQJLJFR-XMMISQBUSA-N
XLogP4.91
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one with MolForge

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Related Compounds

N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 122500263
[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite
CID 163737853
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 67299469
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenylacetamide
CID 76725466
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
CID 67299403
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
CID 67300127

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one (CID 122500287) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one is CCc1ccccc1[C@@H](O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one?
The InChIKey is WZPSIIGFQJLJFR-XMMISQBUSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-4-18-7-5-6-8-22(18)24(29)27-23(17(2)3)25(30)28-15-13-20(14-16-28)19-9-11-21(26)12-10-19/h5-12,17,20,23-24,27,29H,4,13-16H2,1-3H3/t23?,24-/m1/s1.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one?
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one has a molecular weight of 429.00 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one is sourced from PubChem (CID 122500287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).