1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea

C20H32N2O2 — CID 98875017

IUPAC1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea
SMILESC[C@@H]1CC(NC(=O)N[C@H](Cc2ccccc2)C(C)(C)C)C[C@@H](C)O1
InChIInChI=1S/C20H32N2O2/c1-14-11-17(12-15(2)24-14)21-19(23)22-18(20(3,4)5)13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H2,21,22,23)/t14-,15-,18-/m1/s1
InChIKeyPABXYZGAAPVYDW-IIDMSEBBSA-N
MW332.49 g/mol
LogP3.90
Rot. Bonds4

About 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea

1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea (PubChem CID 98875017) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea
PubChem CID98875017
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea
SMILESC[C@@H]1CC(NC(=O)N[C@H](Cc2ccccc2)C(C)(C)C)C[C@@H](C)O1
InChIInChI=1S/C20H32N2O2/c1-14-11-17(12-15(2)24-14)21-19(23)22-18(20(3,4)5)13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H2,21,22,23)/t14-,15-,18-/m1/s1
InChIKeyPABXYZGAAPVYDW-IIDMSEBBSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea with MolForge

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Related Compounds

N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one
CID 158654008
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
3,3-dimethyl-1-phenyl-N-prop-1-en-2-ylbutan-2-amine
CID 166925324
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]urea
CID 97317222
1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea
CID 75427492
1-cyclopropyl-3-(3,3-dimethyl-1-phenylbutan-2-yl)-1-(2-hydroxyethyl)urea
CID 111422968
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea
CID 97231599
2-amino-N-(3,5-dimethylcyclohexyl)-3-phenylpropanamide
CID 64732718
1-[(3S,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99698318
1-(1-tert-butylpiperidin-4-yl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 110900882
N-(3,5-dimethylcyclohexyl)-3-phenyl-2-sulfanylpropanamide
CID 107030989
benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
CID 123647814

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea?
The IUPAC name of 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea (CID 98875017) is 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea is C[C@@H]1CC(NC(=O)N[C@H](Cc2ccccc2)C(C)(C)C)C[C@@H](C)O1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea?
The InChIKey is PABXYZGAAPVYDW-IIDMSEBBSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-14-11-17(12-15(2)24-14)21-19(23)22-18(20(3,4)5)13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H2,21,22,23)/t14-,15-,18-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea?
1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea has a molecular weight of 332.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 98875017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).