butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate

C24H31N3O4 — CID 18918357

IUPACbutyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H31N3O4/c1-2-3-16-30-23(28)18-31-22-6-4-20(5-7-22)24(29)26-17-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19H,2-3,10-11,14-18H2,1H3,(H,26,29)
InChIKeyNCOJQRSQSBHWTQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.45
Rot. Bonds10

About butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate

butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate (PubChem CID 18918357) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate
PubChem CID18918357
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namebutyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H31N3O4/c1-2-3-16-30-23(28)18-31-22-6-4-20(5-7-22)24(29)26-17-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19H,2-3,10-11,14-18H2,1H3,(H,26,29)
InChIKeyNCOJQRSQSBHWTQ-UHFFFAOYSA-N
XLogP3.45
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108725
3,4-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108808
butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate
CID 18918470
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
4-ethyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 136520406
4-methoxy-N-[2-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoylamino]phenyl]benzamide
CID 10600007
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
4-ethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895373
2-(3-methylphenoxy)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 121108751
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]benzamide
CID 23396295

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate?
The IUPAC name of butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate (CID 18918357) is butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate.
What is the SMILES notation for butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate?
The canonical SMILES for butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate is CCCCOC(=O)COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate?
The InChIKey is NCOJQRSQSBHWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-2-3-16-30-23(28)18-31-22-6-4-20(5-7-22)24(29)26-17-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19H,2-3,10-11,14-18H2,1H3,(H,26,29).
What are the key properties of butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate?
butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate has a molecular weight of 425.53 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate is sourced from PubChem (CID 18918357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).