1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea

C21H27N3O3 — CID 86844010

IUPAC1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea
SMILESCCOc1cc(CNC(=O)NCC2CCCOC2c2ccccc2)ccn1
InChIInChI=1S/C21H27N3O3/c1-2-26-19-13-16(10-11-22-19)14-23-21(25)24-15-18-9-6-12-27-20(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,20H,2,6,9,12,14-15H2,1H3,(H2,23,24,25)
InChIKeyISSQXDSBIRZPMZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.45
Rot. Bonds7

About 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea

1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea (PubChem CID 86844010) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea
PubChem CID86844010
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea
SMILESCCOc1cc(CNC(=O)NCC2CCCOC2c2ccccc2)ccn1
InChIInChI=1S/C21H27N3O3/c1-2-26-19-13-16(10-11-22-19)14-23-21(25)24-15-18-9-6-12-27-20(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,20H,2,6,9,12,14-15H2,1H3,(H2,23,24,25)
InChIKeyISSQXDSBIRZPMZ-UHFFFAOYSA-N
XLogP3.45
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methyl-2-pyridinyl)-3-[[(2S,3S)-2-phenyloxan-3-yl]methyl]urea
CID 129398613
(2R)-N-[(2-ethoxy-4-pyridinyl)methyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
CID 94820589
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]urea
CID 55746766
1-[[(1R,2R)-2-methylcyclopropyl]methyl]-3-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]urea
CID 129336295
1-[[(2R,3R)-2-phenyloxan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 124832309
1-(1,2-oxazol-3-ylmethyl)-3-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]urea
CID 129000845
1-benzyl-N-[(2-ethoxy-4-pyridinyl)methyl]-6-oxo-2-phenylpiperidine-3-carboxamide
CID 86847999
4-[[(2S,3R)-2-phenyloxolan-3-yl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 120701781
1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94026803
1-[2-(hydroxymethyl)cyclohexyl]-3-[(2-phenyloxolan-3-yl)methyl]urea
CID 71864345
(2S)-N-[(2-cyclohexyloxy-4-pyridinyl)methyl]oxolane-2-carboxamide
CID 94801440
1-(2,2-dicyclopropylethyl)-3-[(2-phenoxy-4-pyridinyl)methyl]urea
CID 166217162

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea?
The IUPAC name of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea (CID 86844010) is 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea?
The canonical SMILES for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea is CCOc1cc(CNC(=O)NCC2CCCOC2c2ccccc2)ccn1.
What is the InChIKey of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea?
The InChIKey is ISSQXDSBIRZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-26-19-13-16(10-11-22-19)14-23-21(25)24-15-18-9-6-12-27-20(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,20H,2,6,9,12,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea?
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea has a molecular weight of 369.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[(2-phenyloxan-3-yl)methyl]urea is sourced from PubChem (CID 86844010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).