methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate

C17H26N2O3 — CID 24732678

IUPACmethyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate
SMILESCOCCNC1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C17H26N2O3/c1-21-12-9-18-16-7-10-19(11-8-16)13-14-3-5-15(6-4-14)17(20)22-2/h3-6,16,18H,7-13H2,1-2H3
InChIKeyPQNQSRSHYGXATL-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.67
Rot. Bonds7

About methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate

methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate (PubChem CID 24732678) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate
PubChem CID24732678
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate
SMILESCOCCNC1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C17H26N2O3/c1-21-12-9-18-16-7-10-19(11-8-16)13-14-3-5-15(6-4-14)17(20)22-2/h3-6,16,18H,7-13H2,1-2H3
InChIKeyPQNQSRSHYGXATL-UHFFFAOYSA-N
XLogP1.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine
CID 62591709
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119899112
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate (CID 24732678) is methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate is COCCNC1CCN(Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate?
The InChIKey is PQNQSRSHYGXATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-21-12-9-18-16-7-10-19(11-8-16)13-14-3-5-15(6-4-14)17(20)22-2/h3-6,16,18H,7-13H2,1-2H3.
What are the key properties of methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate has a molecular weight of 306.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24732678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).