[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone

C16H19ClN2O2 — CID 60950033

IUPAC[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(c1cccc(CCl)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H19ClN2O2/c17-11-12-2-1-3-14(10-12)16(21)19-8-6-18(7-9-19)15(20)13-4-5-13/h1-3,10,13H,4-9,11H2
InChIKeyRRHKOTFEKHLUTR-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.12
Rot. Bonds3

About [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone

[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 60950033) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID60950033
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(c1cccc(CCl)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H19ClN2O2/c17-11-12-2-1-3-14(10-12)16(21)19-8-6-18(7-9-19)15(20)13-4-5-13/h1-3,10,13H,4-9,11H2
InChIKeyRRHKOTFEKHLUTR-UHFFFAOYSA-N
XLogP2.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.12
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

[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
1-[3-(chloromethyl)benzoyl]piperidine-4-carboxamide
CID 43333364
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228
azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
cyclopropyl-[4-(naphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 9389888
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001

Frequently Asked Questions

What is the IUPAC name of [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone (CID 60950033) is [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone is O=C(c1cccc(CCl)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is RRHKOTFEKHLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-11-12-2-1-3-14(10-12)16(21)19-8-6-18(7-9-19)15(20)13-4-5-13/h1-3,10,13H,4-9,11H2.
What are the key properties of [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 306.79 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 60950033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).