1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea

C17H35N3O2 — CID 71875042

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea
SMILESCC(CCC(C)(C)C)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C17H35N3O2/c1-14(7-8-16(2,3)4)19-15(21)18-13-17(20(5)6)9-11-22-12-10-17/h14H,7-13H2,1-6H3,(H2,18,19,21)
InChIKeyAVVBKIAUOVIHAS-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.61
Rot. Bonds6

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea (PubChem CID 71875042) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea
PubChem CID71875042
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea
SMILESCC(CCC(C)(C)C)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C17H35N3O2/c1-14(7-8-16(2,3)4)19-15(21)18-13-17(20(5)6)9-11-22-12-10-17/h14H,7-13H2,1-6H3,(H2,18,19,21)
InChIKeyAVVBKIAUOVIHAS-UHFFFAOYSA-N
XLogP2.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea (CID 71875042) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea is CC(CCC(C)(C)C)NC(=O)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea?
The InChIKey is AVVBKIAUOVIHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-14(7-8-16(2,3)4)19-15(21)18-13-17(20(5)6)9-11-22-12-10-17/h14H,7-13H2,1-6H3,(H2,18,19,21).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea has a molecular weight of 313.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-(5,5-dimethylhexan-2-yl)urea is sourced from PubChem (CID 71875042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).