1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea

C18H26N2O2 — CID 99828934

IUPAC1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea
SMILESC[C@H]1CC(NC(=O)NCc2ccc(C3CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C18H26N2O2/c1-12-9-17(10-13(2)22-12)20-18(21)19-11-14-3-5-15(6-4-14)16-7-8-16/h3-6,12-13,16-17H,7-11H2,1-2H3,(H2,19,20,21)/t12-,13-/m0/s1
InChIKeyAWQHWIONRRNCEX-STQMWFEESA-N
MW302.42 g/mol
LogP3.32
Rot. Bonds4

About 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea

1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea (PubChem CID 99828934) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea.

Molecular Properties

Compound Name1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea
PubChem CID99828934
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea
SMILESC[C@H]1CC(NC(=O)NCc2ccc(C3CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C18H26N2O2/c1-12-9-17(10-13(2)22-12)20-18(21)19-11-14-3-5-15(6-4-14)16-7-8-16/h3-6,12-13,16-17H,7-11H2,1-2H3,(H2,19,20,21)/t12-,13-/m0/s1
InChIKeyAWQHWIONRRNCEX-STQMWFEESA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea?
The IUPAC name of 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea (CID 99828934) is 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea.
What is the SMILES notation for 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea?
The canonical SMILES for 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea is C[C@H]1CC(NC(=O)NCc2ccc(C3CC3)cc2)C[C@H](C)O1.
What is the InChIKey of 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea?
The InChIKey is AWQHWIONRRNCEX-STQMWFEESA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12-9-17(10-13(2)22-12)20-18(21)19-11-14-3-5-15(6-4-14)16-7-8-16/h3-6,12-13,16-17H,7-11H2,1-2H3,(H2,19,20,21)/t12-,13-/m0/s1.
What are the key properties of 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea?
1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea has a molecular weight of 302.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropylphenyl)methyl]-3-[(2S,6S)-2,6-dimethyloxan-4-yl]urea is sourced from PubChem (CID 99828934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).