1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

C17H29N3O3 — CID 100859336

IUPAC1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCCN1CCCC[C@H]1CNC(=O)NC[C@@](C)(O)c1ccc(C)o1
InChIInChI=1S/C17H29N3O3/c1-4-20-10-6-5-7-14(20)11-18-16(21)19-12-17(3,22)15-9-8-13(2)23-15/h8-9,14,22H,4-7,10-12H2,1-3H3,(H2,18,19,21)/t14-,17+/m0/s1
InChIKeyZKJFVSISXWAVGF-WMLDXEAASA-N
MW323.44 g/mol
LogP1.97
Rot. Bonds6

About 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (PubChem CID 100859336) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
PubChem CID100859336
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCCN1CCCC[C@H]1CNC(=O)NC[C@@](C)(O)c1ccc(C)o1
InChIInChI=1S/C17H29N3O3/c1-4-20-10-6-5-7-14(20)11-18-16(21)19-12-17(3,22)15-9-8-13(2)23-15/h8-9,14,22H,4-7,10-12H2,1-3H3,(H2,18,19,21)/t14-,17+/m0/s1
InChIKeyZKJFVSISXWAVGF-WMLDXEAASA-N
XLogP1.97
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea with MolForge

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Related Compounds

1-(dicyclopropylmethyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111479690
1-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1S,2S)-2-methylcyclopentyl]urea
CID 96518695
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111473356
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]oxolane-3-carboxamide
CID 111481528
N-[4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 111481264
1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]adamantane-1-carboxamide
CID 111481019
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 111482880
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111506383
2-ethyl-N-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]butanamide
CID 96521441
1-(2-chlorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111472648
1-ethyl-N-(2-hydroxy-2-phenylpropyl)piperidine-2-carboxamide
CID 111335036

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The IUPAC name of 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (CID 100859336) is 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.
What is the SMILES notation for 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The canonical SMILES for 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is CCN1CCCC[C@H]1CNC(=O)NC[C@@](C)(O)c1ccc(C)o1.
What is the InChIKey of 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The InChIKey is ZKJFVSISXWAVGF-WMLDXEAASA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-20-10-6-5-7-14(20)11-18-16(21)19-12-17(3,22)15-9-8-13(2)23-15/h8-9,14,22H,4-7,10-12H2,1-3H3,(H2,18,19,21)/t14-,17+/m0/s1.
What are the key properties of 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea has a molecular weight of 323.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is sourced from PubChem (CID 100859336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).