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

C19H31N3O2 — CID 100840376

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea
SMILESCOCc1cccc(CNC(=O)N[C@@H](C)CN2CCC[C@@H](C)C2)c1
InChIInChI=1S/C19H31N3O2/c1-15-6-5-9-22(12-15)13-16(2)21-19(23)20-11-17-7-4-8-18(10-17)14-24-3/h4,7-8,10,15-16H,5-6,9,11-14H2,1-3H3,(H2,20,21,23)/t15-,16+/m1/s1
InChIKeyDCKRSNMOLHYFCH-CVEARBPZSA-N
MW333.48 g/mol
LogP2.75
Rot. Bonds7

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

1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea (PubChem CID 100840376) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea
PubChem CID100840376
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea
SMILESCOCc1cccc(CNC(=O)N[C@@H](C)CN2CCC[C@@H](C)C2)c1
InChIInChI=1S/C19H31N3O2/c1-15-6-5-9-22(12-15)13-16(2)21-19(23)20-11-17-7-4-8-18(10-17)14-24-3/h4,7-8,10,15-16H,5-6,9,11-14H2,1-3H3,(H2,20,21,23)/t15-,16+/m1/s1
InChIKeyDCKRSNMOLHYFCH-CVEARBPZSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea with MolForge

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Related Compounds

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3-methyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 60577941
2-hydroxy-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]benzamide
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CID 110933354
2-[[3-(methoxymethyl)phenyl]methylamino]-N-propan-2-ylpropanamide
CID 54896649
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 51130146
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea (CID 100840376) is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea is COCc1cccc(CNC(=O)N[C@@H](C)CN2CCC[C@@H](C)C2)c1.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea?
The InChIKey is DCKRSNMOLHYFCH-CVEARBPZSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-15-6-5-9-22(12-15)13-16(2)21-19(23)20-11-17-7-4-8-18(10-17)14-24-3/h4,7-8,10,15-16H,5-6,9,11-14H2,1-3H3,(H2,20,21,23)/t15-,16+/m1/s1.
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea?
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea has a molecular weight of 333.48 g/mol, XLogP of 2.75, 7 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-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea is sourced from PubChem (CID 100840376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).