1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea

C18H29N3O3 — CID 138006455

IUPAC1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea
SMILESCN(C)CCN(C)C(=O)N[C@@H]1COC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C18H29N3O3/c1-18(2)23-13-15(16(24-18)14-9-7-6-8-10-14)19-17(22)21(5)12-11-20(3)4/h6-10,15-16H,11-13H2,1-5H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyWZOFPAGJJHBLIO-HZPDHXFCSA-N
MW335.45 g/mol
LogP2.08
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea

1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea (PubChem CID 138006455) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea
PubChem CID138006455
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea
SMILESCN(C)CCN(C)C(=O)N[C@@H]1COC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C18H29N3O3/c1-18(2)23-13-15(16(24-18)14-9-7-6-8-10-14)19-17(22)21(5)12-11-20(3)4/h6-10,15-16H,11-13H2,1-5H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyWZOFPAGJJHBLIO-HZPDHXFCSA-N
XLogP2.08
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea (CID 138006455) is 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea is CN(C)CCN(C)C(=O)N[C@@H]1COC(C)(C)O[C@@H]1c1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea?
The InChIKey is WZOFPAGJJHBLIO-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(2)23-13-15(16(24-18)14-9-7-6-8-10-14)19-17(22)21(5)12-11-20(3)4/h6-10,15-16H,11-13H2,1-5H3,(H,19,22)/t15-,16-/m1/s1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea?
1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea has a molecular weight of 335.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-methylurea is sourced from PubChem (CID 138006455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).