1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea

C10H21N3O3 — CID 141131312

IUPAC1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea
SMILESCOC(CNC(=O)NC1CCNCC1)OC
InChIInChI=1S/C10H21N3O3/c1-15-9(16-2)7-12-10(14)13-8-3-5-11-6-4-8/h8-9,11H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeySKIIGGRWFMOBDN-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.34
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea

1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea (PubChem CID 141131312) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea
PubChem CID141131312
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea
SMILESCOC(CNC(=O)NC1CCNCC1)OC
InChIInChI=1S/C10H21N3O3/c1-15-9(16-2)7-12-10(14)13-8-3-5-11-6-4-8/h8-9,11H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeySKIIGGRWFMOBDN-UHFFFAOYSA-N
XLogP-0.34
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea (CID 141131312) is 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea is COC(CNC(=O)NC1CCNCC1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea?
The InChIKey is SKIIGGRWFMOBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-15-9(16-2)7-12-10(14)13-8-3-5-11-6-4-8/h8-9,11H,3-7H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea?
1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea has a molecular weight of 231.30 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-piperidin-4-ylurea is sourced from PubChem (CID 141131312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).