1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea

C20H26N4O2 — CID 91624883

IUPAC1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
SMILESO=C(NCCOc1ccccc1)NCC1CCN(c2cccnc2)CC1
InChIInChI=1S/C20H26N4O2/c25-20(22-11-14-26-19-6-2-1-3-7-19)23-15-17-8-12-24(13-9-17)18-5-4-10-21-16-18/h1-7,10,16-17H,8-9,11-15H2,(H2,22,23,25)
InChIKeyHOLPFHDVMPIZBT-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.68
Rot. Bonds7

About 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea

1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea (PubChem CID 91624883) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
PubChem CID91624883
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
SMILESO=C(NCCOc1ccccc1)NCC1CCN(c2cccnc2)CC1
InChIInChI=1S/C20H26N4O2/c25-20(22-11-14-26-19-6-2-1-3-7-19)23-15-17-8-12-24(13-9-17)18-5-4-10-21-16-18/h1-7,10,16-17H,8-9,11-15H2,(H2,22,23,25)
InChIKeyHOLPFHDVMPIZBT-UHFFFAOYSA-N
XLogP2.68
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.68
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-(2-ethoxyphenyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
CID 91624881
1-(2-fluorophenyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
CID 91624876
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea
CID 100678446
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 125444699
1-(2-phenylethyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263594
4-chloro-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]benzamide
CID 91624801
(1S)-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 100712572
1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
CID 71796742
2-ethylsulfanyl-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]benzamide
CID 91624812
1-cyclobutyl-3-[(1-phenylpiperidin-4-yl)methyl]urea
CID 141180797
3-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924693
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
CID 35220191

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea (CID 91624883) is 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea is O=C(NCCOc1ccccc1)NCC1CCN(c2cccnc2)CC1.
What is the InChIKey of 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea?
The InChIKey is HOLPFHDVMPIZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-20(22-11-14-26-19-6-2-1-3-7-19)23-15-17-8-12-24(13-9-17)18-5-4-10-21-16-18/h1-7,10,16-17H,8-9,11-15H2,(H2,22,23,25).
What are the key properties of 1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea?
1-(2-phenoxyethyl)-3-[(1-pyridin-3-ylpiperidin-4-yl)methyl]urea has a molecular weight of 354.45 g/mol, XLogP of 2.68, 7 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-pyridin-3-ylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 91624883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).