1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea

C9H20N6O5 — CID 89087658

IUPAC1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea
SMILESO=C(NCO)NCCNC(=O)NCCNC(=O)NCO
InChIInChI=1S/C9H20N6O5/c16-5-14-8(19)12-3-1-10-7(18)11-2-4-13-9(20)15-6-17/h16-17H,1-6H2,(H2,10,11,18)(H2,12,14,19)(H2,13,15,20)
InChIKeyCTNVOPGKZMXNAL-UHFFFAOYSA-N
MW292.30 g/mol
LogP-3.22
Rot. Bonds8

About 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea

1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea (PubChem CID 89087658) has the molecular formula C9H20N6O5 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea
PubChem CID89087658
Molecular FormulaC9H20N6O5
Molecular Weight292.30 g/mol
Exact Mass292.15
IUPAC Name1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea
SMILESO=C(NCO)NCCNC(=O)NCCNC(=O)NCO
InChIInChI=1S/C9H20N6O5/c16-5-14-8(19)12-3-1-10-7(18)11-2-4-13-9(20)15-6-17/h16-17H,1-6H2,(H2,10,11,18)(H2,12,14,19)(H2,13,15,20)
InChIKeyCTNVOPGKZMXNAL-UHFFFAOYSA-N
XLogP-3.22
TPSA163.85 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.30
LogP ≤ 5-3.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,5,8,10,12-Hexazacyclotetradecan-2-ol
CID 90889389
3,3'-Bis(hydroxymethyl)-1,1'-ethylenediurea
CID 83077
1,3-Bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea
CID 57024814
1-Ethyl-3-[(hydroxymethylcarbamoylamino)methoxymethyl]urea
CID 60132060
1,3-Bis(2-hydroxyethyl)-1-[2-(hydroxymethylamino)ethyl]urea
CID 88483676
2-[2-(Carboxyamino)ethylcarbamoylamino]ethylcarbamic acid
CID 129157993
2-[4-[2-(Carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid
CID 129158009
2-[2-[[Amino(hydroxy)methyl]amino]ethylamino]ethylurea
CID 174338030
1-(2-Hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea
CID 12511407
3-[2-[Bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea
CID 71335131

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
The IUPAC name of 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea (CID 89087658) is 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
The canonical SMILES for 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea is O=C(NCO)NCCNC(=O)NCCNC(=O)NCO.
What is the InChIKey of 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
The InChIKey is CTNVOPGKZMXNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N6O5/c16-5-14-8(19)12-3-1-10-7(18)11-2-4-13-9(20)15-6-17/h16-17H,1-6H2,(H2,10,11,18)(H2,12,14,19)(H2,13,15,20).
What are the key properties of 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea has a molecular weight of 292.30 g/mol, XLogP of -3.22, 8 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 89087658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).