1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea

C22H35N3O3 — CID 98723402

IUPAC1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea
SMILESC[C@@H]1CN(c2ccccc2NC(=O)NCCO[C@@H]2CCCC[C@@H]2C)C[C@@H](C)O1
InChIInChI=1S/C22H35N3O3/c1-16-8-4-7-11-21(16)27-13-12-23-22(26)24-19-9-5-6-10-20(19)25-14-17(2)28-18(3)15-25/h5-6,9-10,16-18,21H,4,7-8,11-15H2,1-3H3,(H2,23,24,26)/t16-,17+,18+,21+/m0/s1
InChIKeySQAPZLAFBPKJMK-XKGFGPFHSA-N
MW389.54 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea

1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea (PubChem CID 98723402) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea.

Molecular Properties

Compound Name1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea
PubChem CID98723402
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea
SMILESC[C@@H]1CN(c2ccccc2NC(=O)NCCO[C@@H]2CCCC[C@@H]2C)C[C@@H](C)O1
InChIInChI=1S/C22H35N3O3/c1-16-8-4-7-11-21(16)27-13-12-23-22(26)24-19-9-5-6-10-20(19)25-14-17(2)28-18(3)15-25/h5-6,9-10,16-18,21H,4,7-8,11-15H2,1-3H3,(H2,23,24,26)/t16-,17+,18+,21+/m0/s1
InChIKeySQAPZLAFBPKJMK-XKGFGPFHSA-N
XLogP4.02
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-(1-Morpholin-4-yl-1-phenylpropan-2-yl)-3-phenylurea
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US10287305, Example 37
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1-(3-Ethyl-2-morpholin-4-ylpentyl)-3-(4-methylphenyl)urea
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CID 51085658
N-(4-fluorophenyl)-2-(2-phenylethyl)morpholine-4-carboxamide
CID 72737761
3-(dimethylcarbamoylamino)-N-phenyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
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N-(2-Fluorophenyl)-4-[3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-YL]piperidine-1-carboxamide
CID 124044990
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CID 2985316

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea?
The IUPAC name of 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea (CID 98723402) is 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea.
What is the SMILES notation for 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea?
The canonical SMILES for 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea is C[C@@H]1CN(c2ccccc2NC(=O)NCCO[C@@H]2CCCC[C@@H]2C)C[C@@H](C)O1.
What is the InChIKey of 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea?
The InChIKey is SQAPZLAFBPKJMK-XKGFGPFHSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16-8-4-7-11-21(16)27-13-12-23-22(26)24-19-9-5-6-10-20(19)25-14-17(2)28-18(3)15-25/h5-6,9-10,16-18,21H,4,7-8,11-15H2,1-3H3,(H2,23,24,26)/t16-,17+,18+,21+/m0/s1.
What are the key properties of 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea?
1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea has a molecular weight of 389.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea is sourced from PubChem (CID 98723402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).