methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate

C18H26N2O4 — CID 108561101

IUPACmethyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-14-5-7-16(8-6-14)24-13-3-4-17(21)19-15-9-11-20(12-10-15)18(22)23-2/h5-8,15H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyTYQJWYAVWSMCOK-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.50
Rot. Bonds6

About methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate

methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate (PubChem CID 108561101) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
PubChem CID108561101
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-14-5-7-16(8-6-14)24-13-3-4-17(21)19-15-9-11-20(12-10-15)18(22)23-2/h5-8,15H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyTYQJWYAVWSMCOK-UHFFFAOYSA-N
XLogP2.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxamide
CID 108561105
4-(4-methylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 108553445
N-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 49493081
methyl 4-[5-(4-methylphenyl)pentanoylamino]piperidine-1-carboxylate
CID 86866312
N-[1-[2-(4-hydroxyphenoxy)propanoyl]piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553423
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553427
N-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553430
3-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108549552
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
2-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]propanamide
CID 108558499
N-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553431
N-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-phenoxybutanamide
CID 108553641

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate (CID 108561101) is methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)CCCOc2ccc(C)cc2)CC1.
What is the InChIKey of methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate?
The InChIKey is TYQJWYAVWSMCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-14-5-7-16(8-6-14)24-13-3-4-17(21)19-15-9-11-20(12-10-15)18(22)23-2/h5-8,15H,3-4,9-13H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate?
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108561101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).