1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea

C19H29N3O2 — CID 124725807

IUPAC1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea
SMILESCN1CCC[C@H](CN(C)C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-21-11-6-7-15(13-21)14-22(2)19(23)20-17-10-12-24-18(17)16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3,(H,20,23)/t15-,17+,18-/m0/s1
InChIKeyBMKNFRDPCVNGIM-JQHSSLGASA-N
MW331.46 g/mol
LogP2.50
Rot. Bonds4

About 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea

1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea (PubChem CID 124725807) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea
PubChem CID124725807
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea
SMILESCN1CCC[C@H](CN(C)C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-21-11-6-7-15(13-21)14-22(2)19(23)20-17-10-12-24-18(17)16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3,(H,20,23)/t15-,17+,18-/m0/s1
InChIKeyBMKNFRDPCVNGIM-JQHSSLGASA-N
XLogP2.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea?
The IUPAC name of 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea (CID 124725807) is 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea.
What is the SMILES notation for 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea?
The canonical SMILES for 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea is CN1CCC[C@H](CN(C)C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)C1.
What is the InChIKey of 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea?
The InChIKey is BMKNFRDPCVNGIM-JQHSSLGASA-N. The full InChI is InChI=1S/C19H29N3O2/c1-21-11-6-7-15(13-21)14-22(2)19(23)20-17-10-12-24-18(17)16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3,(H,20,23)/t15-,17+,18-/m0/s1.
What are the key properties of 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea?
1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea has a molecular weight of 331.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-[(2S,3R)-2-phenyloxolan-3-yl]urea is sourced from PubChem (CID 124725807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).