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

C12H26N4O6 — CID 71335131

IUPAC3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea
SMILESO=C(NCCNC(=O)N(CCO)CCO)N(CCO)CCO
InChIInChI=1S/C12H26N4O6/c17-7-3-15(4-8-18)11(21)13-1-2-14-12(22)16(5-9-19)6-10-20/h17-20H,1-10H2,(H,13,21)(H,14,22)
InChIKeyPENRPKNGKUMAER-UHFFFAOYSA-N
MW322.36 g/mol
LogP-3.02
Rot. Bonds11

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

3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea (PubChem CID 71335131) has the molecular formula C12H26N4O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea
PubChem CID71335131
Molecular FormulaC12H26N4O6
Molecular Weight322.36 g/mol
Exact Mass322.19
IUPAC Name3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea
SMILESO=C(NCCNC(=O)N(CCO)CCO)N(CCO)CCO
InChIInChI=1S/C12H26N4O6/c17-7-3-15(4-8-18)11(21)13-1-2-14-12(22)16(5-9-19)6-10-20/h17-20H,1-10H2,(H,13,21)(H,14,22)
InChIKeyPENRPKNGKUMAER-UHFFFAOYSA-N
XLogP-3.02
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 5-3.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea?
The IUPAC name of 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea (CID 71335131) is 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea?
The canonical SMILES for 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea is O=C(NCCNC(=O)N(CCO)CCO)N(CCO)CCO.
What is the InChIKey of 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea?
The InChIKey is PENRPKNGKUMAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O6/c17-7-3-15(4-8-18)11(21)13-1-2-14-12(22)16(5-9-19)6-10-20/h17-20H,1-10H2,(H,13,21)(H,14,22).
What are the key properties of 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea?
3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea has a molecular weight of 322.36 g/mol, XLogP of -3.02, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-hydroxyethyl)carbamoylamino]ethyl]-1,1-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 71335131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).