3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea

C22H32N4O3 — CID 171051103

IUPAC3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea
SMILESCC(C)COc1ccc(CN(Cc2cocn2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C22H32N4O3/c1-17(2)14-29-21-6-4-18(5-7-21)12-26(13-20-15-28-16-23-20)22(27)24-19-8-10-25(3)11-9-19/h4-7,15-17,19H,8-14H2,1-3H3,(H,24,27)
InChIKeyMMLJJTAOTCMTOE-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.52
Rot. Bonds8

About 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea

3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea (PubChem CID 171051103) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea
PubChem CID171051103
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea
SMILESCC(C)COc1ccc(CN(Cc2cocn2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C22H32N4O3/c1-17(2)14-29-21-6-4-18(5-7-21)12-26(13-20-15-28-16-23-20)22(27)24-19-8-10-25(3)11-9-19/h4-7,15-17,19H,8-14H2,1-3H3,(H,24,27)
InChIKeyMMLJJTAOTCMTOE-UHFFFAOYSA-N
XLogP3.52
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide
CID 171051138
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 175674842
(1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate
CID 171051075
N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)phenyl]propanamide
CID 58478685
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
1-benzyl-3-[1-(2-methylpropyl)piperidin-4-yl]-1-propylurea
CID 87003316
2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide
CID 175432407
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249
2-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenoxy]acetamide
CID 43216337
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea?
The IUPAC name of 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea (CID 171051103) is 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea is CC(C)COc1ccc(CN(Cc2cocn2)C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea?
The InChIKey is MMLJJTAOTCMTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-17(2)14-29-21-6-4-18(5-7-21)12-26(13-20-15-28-16-23-20)22(27)24-19-8-10-25(3)11-9-19/h4-7,15-17,19H,8-14H2,1-3H3,(H,24,27).
What are the key properties of 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea?
3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea has a molecular weight of 400.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea is sourced from PubChem (CID 171051103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).