1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

C14H29N3O3 — CID 162971475

IUPAC1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1OCC(NCC(C)(C)C)C1O
InChIInChI=1S/C14H29N3O3/c1-9(2)17-13(19)15-6-11-12(18)10(7-20-11)16-8-14(3,4)5/h9-12,16,18H,6-8H2,1-5H3,(H2,15,17,19)
InChIKeyDBORYZNCTWQGJB-UHFFFAOYSA-N
MW287.40 g/mol
LogP0.46
Rot. Bonds5

About 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 162971475) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID162971475
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1OCC(NCC(C)(C)C)C1O
InChIInChI=1S/C14H29N3O3/c1-9(2)17-13(19)15-6-11-12(18)10(7-20-11)16-8-14(3,4)5/h9-12,16,18H,6-8H2,1-5H3,(H2,15,17,19)
InChIKeyDBORYZNCTWQGJB-UHFFFAOYSA-N
XLogP0.46
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (CID 162971475) is 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC1OCC(NCC(C)(C)C)C1O.
What is the InChIKey of 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is DBORYZNCTWQGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-9(2)17-13(19)15-6-11-12(18)10(7-20-11)16-8-14(3,4)5/h9-12,16,18H,6-8H2,1-5H3,(H2,15,17,19).
What are the key properties of 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 287.40 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 162971475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).