[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone

C16H22ClNO2 — CID 63397763

IUPAC[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CCC(CCl)CC2)c1
InChIInChI=1S/C16H22ClNO2/c1-12(2)20-15-5-3-4-14(10-15)16(19)18-8-6-13(11-17)7-9-18/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyMWOVGSNQUTZGLP-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.56
Rot. Bonds4

About [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone

[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 63397763) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID63397763
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CCC(CCl)CC2)c1
InChIInChI=1S/C16H22ClNO2/c1-12(2)20-15-5-3-4-14(10-15)16(19)18-8-6-13(11-17)7-9-18/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyMWOVGSNQUTZGLP-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
[4-(ethylamino)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62919962
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
[4-(chloromethyl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63397891
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
(4-hydroxy-4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 81103143
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[4-(chloromethyl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 63397857
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-propan-2-yloxyphenyl)methanone
CID 62921355

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone (CID 63397763) is [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone is CC(C)Oc1cccc(C(=O)N2CCC(CCl)CC2)c1.
What is the InChIKey of [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is MWOVGSNQUTZGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12(2)20-15-5-3-4-14(10-15)16(19)18-8-6-13(11-17)7-9-18/h3-5,10,12-13H,6-9,11H2,1-2H3.
What are the key properties of [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 295.81 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 63397763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).