methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate

C20H31NO4 — CID 177325912

IUPACmethyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
SMILESCCCCCOC(OC)C1CCN(c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C20H31NO4/c1-4-5-6-15-25-20(24-3)17-11-13-21(14-12-17)18-9-7-16(8-10-18)19(22)23-2/h7-10,17,20H,4-6,11-15H2,1-3H3
InChIKeyKDTUHCUZFZKCAH-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.87
Rot. Bonds9

About methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate

methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate (PubChem CID 177325912) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
PubChem CID177325912
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namemethyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
SMILESCCCCCOC(OC)C1CCN(c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C20H31NO4/c1-4-5-6-15-25-20(24-3)17-11-13-21(14-12-17)18-9-7-16(8-10-18)19(22)23-2/h7-10,17,20H,4-6,11-15H2,1-3H3
InChIKeyKDTUHCUZFZKCAH-UHFFFAOYSA-N
XLogP3.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
CID 162741686
methyl 5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 171800424
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
1-(4-bromophenyl)-4-(dimethoxymethyl)piperidine
CID 134579327
heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 18655697
methyl 4-(3-butylpiperazin-1-yl)benzoate
CID 44828984
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate (CID 177325912) is methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate is CCCCCOC(OC)C1CCN(c2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate?
The InChIKey is KDTUHCUZFZKCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-5-6-15-25-20(24-3)17-11-13-21(14-12-17)18-9-7-16(8-10-18)19(22)23-2/h7-10,17,20H,4-6,11-15H2,1-3H3.
What are the key properties of methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate?
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate has a molecular weight of 349.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 177325912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).