1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea

C20H27N3O2S — CID 71796742

IUPAC1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCCOc1ccccc1)NCC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H27N3O2S/c24-20(21-9-12-25-19-4-2-1-3-5-19)22-14-17-6-10-23(11-7-17)15-18-8-13-26-16-18/h1-5,8,13,16-17H,6-7,9-12,14-15H2,(H2,21,22,24)
InChIKeyRLOLMXAXZQDUGL-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.34
Rot. Bonds8

About 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea

1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 71796742) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
PubChem CID71796742
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCCOc1ccccc1)NCC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H27N3O2S/c24-20(21-9-12-25-19-4-2-1-3-5-19)22-14-17-6-10-23(11-7-17)15-18-8-13-26-16-18/h1-5,8,13,16-17H,6-7,9-12,14-15H2,(H2,21,22,24)
InChIKeyRLOLMXAXZQDUGL-UHFFFAOYSA-N
XLogP3.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
CID 121057602
1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)urea
CID 47874249
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 121057584
2-methoxy-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 62592940
1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
CID 91624883
3-thiophen-2-yl-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 71961623
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 131946230
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 131898411
1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea
CID 100687480
1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea
CID 99981776
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea (CID 71796742) is 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea is O=C(NCCOc1ccccc1)NCC1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
The InChIKey is RLOLMXAXZQDUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c24-20(21-9-12-25-19-4-2-1-3-5-19)22-14-17-6-10-23(11-7-17)15-18-8-13-26-16-18/h1-5,8,13,16-17H,6-7,9-12,14-15H2,(H2,21,22,24).
What are the key properties of 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 373.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 71796742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).