2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide

C20H31ClN2O2 — CID 57303868

IUPAC2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)C1(O)CCN(CC(Cl)c2ccccc2)CC1
InChIInChI=1S/C20H31ClN2O2/c1-4-17(19(24)22-15(2)3)20(25)10-12-23(13-11-20)14-18(21)16-8-6-5-7-9-16/h5-9,15,17-18,25H,4,10-14H2,1-3H3,(H,22,24)
InChIKeyKBODJVPSHXMKPY-UHFFFAOYSA-N
MW366.93 g/mol
LogP3.34
Rot. Bonds7

About 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide

2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide (PubChem CID 57303868) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide
PubChem CID57303868
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)C1(O)CCN(CC(Cl)c2ccccc2)CC1
InChIInChI=1S/C20H31ClN2O2/c1-4-17(19(24)22-15(2)3)20(25)10-12-23(13-11-20)14-18(21)16-8-6-5-7-9-16/h5-9,15,17-18,25H,4,10-14H2,1-3H3,(H,22,24)
InChIKeyKBODJVPSHXMKPY-UHFFFAOYSA-N
XLogP3.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]heptanamide
CID 57182073
phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate
CID 57019916
N-cyclohexyl-2-[1-(2-fluoro-2-phenylethyl)-4-hydroxypiperidin-4-yl]butanamide
CID 57164548
ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate
CID 57023331
3-(1-benzyl-4-hydroxypiperidin-4-yl)pentan-2-one
CID 145155415
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
2-[4-(2-chloro-2-phenylethyl)piperazin-1-yl]ethanol
CID 82214228
4-[(2S)-2-chloro-2-phenylethyl]morpholine
CID 92778596
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
(2S)-2-(ethylsulfonylamino)-2-phenyl-N-propan-2-ylacetamide
CID 110286664
2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118452726
4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
CID 68967376

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide (CID 57303868) is 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)C1(O)CCN(CC(Cl)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide?
The InChIKey is KBODJVPSHXMKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c1-4-17(19(24)22-15(2)3)20(25)10-12-23(13-11-20)14-18(21)16-8-6-5-7-9-16/h5-9,15,17-18,25H,4,10-14H2,1-3H3,(H,22,24).
What are the key properties of 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide?
2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide has a molecular weight of 366.93 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 57303868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).