2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane

C22H38ClN3O — CID 173258924

IUPAC2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane
SMILESC.C.O=C(NCC1CCCCCCC1)c1cc(N2CCNCC2)ccc1Cl
InChIInChI=1S/C20H30ClN3O.2CH4/c21-19-9-8-17(24-12-10-22-11-13-24)14-18(19)20(25)23-15-16-6-4-2-1-3-5-7-16;;/h8-9,14,16,22H,1-7,10-13,15H2,(H,23,25);2*1H4
InChIKeyVPRMUOVZAVNFRH-UHFFFAOYSA-N
MW396.02 g/mol
LogP5.11
Rot. Bonds4

About 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane

2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane (PubChem CID 173258924) has the molecular formula C22H38ClN3O and a molecular weight of 396.02 g/mol. Its IUPAC name is 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane.

Molecular Properties

Compound Name2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane
PubChem CID173258924
Molecular FormulaC22H38ClN3O
Molecular Weight396.02 g/mol
Exact Mass395.27
IUPAC Name2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane
SMILESC.C.O=C(NCC1CCCCCCC1)c1cc(N2CCNCC2)ccc1Cl
InChIInChI=1S/C20H30ClN3O.2CH4/c21-19-9-8-17(24-12-10-22-11-13-24)14-18(19)20(25)23-15-16-6-4-2-1-3-5-7-16;;/h8-9,14,16,22H,1-7,10-13,15H2,(H,23,25);2*1H4
InChIKeyVPRMUOVZAVNFRH-UHFFFAOYSA-N
XLogP5.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.02
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-chloro-5-[2-(2-chloroethoxy)ethoxy]-N-(cyclooctylmethyl)benzamide;methane
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2,3-dichloro-N-(cyclohexylmethyl)benzamide
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5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane?
The IUPAC name of 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane (CID 173258924) is 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane.
What is the SMILES notation for 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane?
The canonical SMILES for 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane is C.C.O=C(NCC1CCCCCCC1)c1cc(N2CCNCC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane?
The InChIKey is VPRMUOVZAVNFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O.2CH4/c21-19-9-8-17(24-12-10-22-11-13-24)14-18(19)20(25)23-15-16-6-4-2-1-3-5-7-16;;/h8-9,14,16,22H,1-7,10-13,15H2,(H,23,25);2*1H4.
What are the key properties of 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane?
2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane has a molecular weight of 396.02 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane is sourced from PubChem (CID 173258924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).