[1-(2,3-dihydroxypropylamino)cyclohexyl]urea

C10H21N3O3 — CID 88714545

IUPAC[1-(2,3-dihydroxypropylamino)cyclohexyl]urea
SMILESNC(=O)NC1(NCC(O)CO)CCCCC1
InChIInChI=1S/C10H21N3O3/c11-9(16)13-10(4-2-1-3-5-10)12-6-8(15)7-14/h8,12,14-15H,1-7H2,(H3,11,13,16)
InChIKeyTXKMHAYDBAFEJV-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.74
Rot. Bonds5

About [1-(2,3-dihydroxypropylamino)cyclohexyl]urea

[1-(2,3-dihydroxypropylamino)cyclohexyl]urea (PubChem CID 88714545) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is [1-(2,3-dihydroxypropylamino)cyclohexyl]urea.

Molecular Properties

Compound Name[1-(2,3-dihydroxypropylamino)cyclohexyl]urea
PubChem CID88714545
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name[1-(2,3-dihydroxypropylamino)cyclohexyl]urea
SMILESNC(=O)NC1(NCC(O)CO)CCCCC1
InChIInChI=1S/C10H21N3O3/c11-9(16)13-10(4-2-1-3-5-10)12-6-8(15)7-14/h8,12,14-15H,1-7H2,(H3,11,13,16)
InChIKeyTXKMHAYDBAFEJV-UHFFFAOYSA-N
XLogP-0.74
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
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-(2,3-dihydroxypropylamino)cyclohexyl]urea?
The IUPAC name of [1-(2,3-dihydroxypropylamino)cyclohexyl]urea (CID 88714545) is [1-(2,3-dihydroxypropylamino)cyclohexyl]urea.
What is the SMILES notation for [1-(2,3-dihydroxypropylamino)cyclohexyl]urea?
The canonical SMILES for [1-(2,3-dihydroxypropylamino)cyclohexyl]urea is NC(=O)NC1(NCC(O)CO)CCCCC1.
What is the InChIKey of [1-(2,3-dihydroxypropylamino)cyclohexyl]urea?
The InChIKey is TXKMHAYDBAFEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c11-9(16)13-10(4-2-1-3-5-10)12-6-8(15)7-14/h8,12,14-15H,1-7H2,(H3,11,13,16).
What are the key properties of [1-(2,3-dihydroxypropylamino)cyclohexyl]urea?
[1-(2,3-dihydroxypropylamino)cyclohexyl]urea has a molecular weight of 231.30 g/mol, XLogP of -0.74, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroxypropylamino)cyclohexyl]urea is sourced from PubChem (CID 88714545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).