1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea

C19H23N3O2 — CID 96562514

IUPAC1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea
SMILESCN(C(=O)NC1CCOCC1)[C@@H](c1ccccc1)c1ccccn1
InChIInChI=1S/C19H23N3O2/c1-22(19(23)21-16-10-13-24-14-11-16)18(15-7-3-2-4-8-15)17-9-5-6-12-20-17/h2-9,12,16,18H,10-11,13-14H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyBETRGVHNKFQDKD-SFHVURJKSA-N
MW325.41 g/mol
LogP2.99
Rot. Bonds4

About 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea

1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea (PubChem CID 96562514) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea
PubChem CID96562514
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea
SMILESCN(C(=O)NC1CCOCC1)[C@@H](c1ccccc1)c1ccccn1
InChIInChI=1S/C19H23N3O2/c1-22(19(23)21-16-10-13-24-14-11-16)18(15-7-3-2-4-8-15)17-9-5-6-12-20-17/h2-9,12,16,18H,10-11,13-14H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyBETRGVHNKFQDKD-SFHVURJKSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea?
The IUPAC name of 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea (CID 96562514) is 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea is CN(C(=O)NC1CCOCC1)[C@@H](c1ccccc1)c1ccccn1.
What is the InChIKey of 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea?
The InChIKey is BETRGVHNKFQDKD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-22(19(23)21-16-10-13-24-14-11-16)18(15-7-3-2-4-8-15)17-9-5-6-12-20-17/h2-9,12,16,18H,10-11,13-14H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea?
1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea has a molecular weight of 325.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(oxan-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]urea is sourced from PubChem (CID 96562514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).