1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea

C22H29N3O4 — CID 162799957

IUPAC1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2COC(CN(C)CCc3ccccc3)C2O)c1
InChIInChI=1S/C22H29N3O4/c1-25(12-11-16-7-4-3-5-8-16)14-20-21(26)19(15-29-20)24-22(27)23-17-9-6-10-18(13-17)28-2/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3,(H2,23,24,27)
InChIKeyKTIHRYSGPJHSJL-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.12
Rot. Bonds8

About 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea

1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 162799957) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID162799957
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2COC(CN(C)CCc3ccccc3)C2O)c1
InChIInChI=1S/C22H29N3O4/c1-25(12-11-16-7-4-3-5-8-16)14-20-21(26)19(15-29-20)24-22(27)23-17-9-6-10-18(13-17)28-2/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3,(H2,23,24,27)
InChIKeyKTIHRYSGPJHSJL-UHFFFAOYSA-N
XLogP2.12
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 162847650
1-[(3S,4R,5S)-4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 125417379
N-[(3S,4R,5S)-4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]cyclopentanecarboxamide
CID 125417147
N-(3-methoxyphenyl)-2-[methyl(2-phenylethyl)amino]acetamide
CID 8555015
N-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl-methylamino]acetamide
CID 8555397
1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea
CID 28960603
1-(3-chlorophenyl)-3-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]urea
CID 125416955
1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
CID 3297746
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea (CID 162799957) is 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2COC(CN(C)CCc3ccccc3)C2O)c1.
What is the InChIKey of 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is KTIHRYSGPJHSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-25(12-11-16-7-4-3-5-8-16)14-20-21(26)19(15-29-20)24-22(27)23-17-9-6-10-18(13-17)28-2/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea?
1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 399.49 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 162799957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).