1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea

C19H29N3O3 — CID 95383411

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCOCc1cccc(CNC(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C)c1
InChIInChI=1S/C19H29N3O3/c1-14-7-4-5-10-22(14)18(23)15(2)21-19(24)20-12-16-8-6-9-17(11-16)13-25-3/h6,8-9,11,14-15H,4-5,7,10,12-13H2,1-3H3,(H2,20,21,24)/t14-,15+/m1/s1
InChIKeyWOJSJXIWEPJZFA-CABCVRRESA-N
MW347.46 g/mol
LogP2.42
Rot. Bonds6

About 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea

1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea (PubChem CID 95383411) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
PubChem CID95383411
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCOCc1cccc(CNC(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C)c1
InChIInChI=1S/C19H29N3O3/c1-14-7-4-5-10-22(14)18(23)15(2)21-19(24)20-12-16-8-6-9-17(11-16)13-25-3/h6,8-9,11,14-15H,4-5,7,10,12-13H2,1-3H3,(H2,20,21,24)/t14-,15+/m1/s1
InChIKeyWOJSJXIWEPJZFA-CABCVRRESA-N
XLogP2.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95382868
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 95330368
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea
CID 100840376
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-propylurea
CID 95339356
1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea
CID 95334528
(2S)-2-[[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]carbamoylamino]-2-phenylacetamide
CID 95338642
2-[2-(hydroxymethyl)piperidin-1-yl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 110898937
1-cyclopropyl-3-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95285970
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
2-[[3-(methoxymethyl)phenyl]methylamino]-N-propan-2-ylpropanamide
CID 54896649
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea
CID 95292527

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea (CID 95383411) is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea is COCc1cccc(CNC(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C)c1.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea?
The InChIKey is WOJSJXIWEPJZFA-CABCVRRESA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14-7-4-5-10-22(14)18(23)15(2)21-19(24)20-12-16-8-6-9-17(11-16)13-25-3/h6,8-9,11,14-15H,4-5,7,10,12-13H2,1-3H3,(H2,20,21,24)/t14-,15+/m1/s1.
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea?
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea has a molecular weight of 347.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 95383411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).