2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate

C7H18N4O4 — CID 57140941

IUPAC2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate
SMILESNCCNCCNNC(=O)OCC(O)O
InChIInChI=1S/C7H18N4O4/c8-1-2-9-3-4-10-11-7(14)15-5-6(12)13/h6,9-10,12-13H,1-5,8H2,(H,11,14)
InChIKeyLRUFPJRKYZLYKR-UHFFFAOYSA-N
MW222.24 g/mol
LogP-2.92
Rot. Bonds8

About 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate

2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate (PubChem CID 57140941) has the molecular formula C7H18N4O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate.

Molecular Properties

Compound Name2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate
PubChem CID57140941
Molecular FormulaC7H18N4O4
Molecular Weight222.24 g/mol
Exact Mass222.13
IUPAC Name2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate
SMILESNCCNCCNNC(=O)OCC(O)O
InChIInChI=1S/C7H18N4O4/c8-1-2-9-3-4-10-11-7(14)15-5-6(12)13/h6,9-10,12-13H,1-5,8H2,(H,11,14)
InChIKeyLRUFPJRKYZLYKR-UHFFFAOYSA-N
XLogP-2.92
TPSA128.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-aminoethylamino)carbamate
CID 134311496
amino N-(2-aminoethylamino)carbamate
CID 174869437
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;carbamic acid
CID 158173045
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
1-(2-aminoethylamino)-4-[2-(2-aminoethylamino)ethylamino]butane-2,3-diol
CID 88677444
4-(2-aminoethylamino)butane-1,1-diol
CID 87239429
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
dioxidanium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);ethane-1,1,2,2-tetrol;nickel
CID 6398134

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate?
The IUPAC name of 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate (CID 57140941) is 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate.
What is the SMILES notation for 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate?
The canonical SMILES for 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate is NCCNCCNNC(=O)OCC(O)O.
What is the InChIKey of 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate?
The InChIKey is LRUFPJRKYZLYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N4O4/c8-1-2-9-3-4-10-11-7(14)15-5-6(12)13/h6,9-10,12-13H,1-5,8H2,(H,11,14).
What are the key properties of 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate?
2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate has a molecular weight of 222.24 g/mol, XLogP of -2.92, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyethyl N-[2-(2-aminoethylamino)ethylamino]carbamate is sourced from PubChem (CID 57140941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).