methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride

C30H45ClN2O5 — CID 161045120

IUPACmethane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
SMILESC.C.O=C(Cl)c1ccc(OCCN2CCCCC2)cc1.O=C(O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C14H18ClNO2.C14H19NO3.2CH4/c15-14(17)12-4-6-13(7-5-12)18-11-10-16-8-2-1-3-9-16;16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;;/h4-7H,1-3,8-11H2;4-7H,1-3,8-11H2,(H,16,17);2*1H4
InChIKeyUBKCZZKPMQXAGK-UHFFFAOYSA-N
MW549.15 g/mol
LogP6.45
Rot. Bonds10

About methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride

methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride (PubChem CID 161045120) has the molecular formula C30H45ClN2O5 and a molecular weight of 549.15 g/mol. Its IUPAC name is methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride.

Molecular Properties

Compound Namemethane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
PubChem CID161045120
Molecular FormulaC30H45ClN2O5
Molecular Weight549.15 g/mol
Exact Mass548.30
IUPAC Namemethane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
SMILESC.C.O=C(Cl)c1ccc(OCCN2CCCCC2)cc1.O=C(O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C14H18ClNO2.C14H19NO3.2CH4/c15-14(17)12-4-6-13(7-5-12)18-11-10-16-8-2-1-3-9-16;16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;;/h4-7H,1-3,8-11H2;4-7H,1-3,8-11H2,(H,16,17);2*1H4
InChIKeyUBKCZZKPMQXAGK-UHFFFAOYSA-N
XLogP6.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.15
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride
CID 139631710
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine
CID 21469785
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 140994444

Frequently Asked Questions

What is the IUPAC name of methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride?
The IUPAC name of methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride (CID 161045120) is methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride.
What is the SMILES notation for methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride?
The canonical SMILES for methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride is C.C.O=C(Cl)c1ccc(OCCN2CCCCC2)cc1.O=C(O)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride?
The InChIKey is UBKCZZKPMQXAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2.C14H19NO3.2CH4/c15-14(17)12-4-6-13(7-5-12)18-11-10-16-8-2-1-3-9-16;16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;;/h4-7H,1-3,8-11H2;4-7H,1-3,8-11H2,(H,16,17);2*1H4.
What are the key properties of methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride?
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride has a molecular weight of 549.15 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride is sourced from PubChem (CID 161045120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).