1-(2-aminoethyl)-3-butylurea;oxalic acid

C9H19N3O5 — CID 22754877

IUPAC1-(2-aminoethyl)-3-butylurea;oxalic acid
SMILESCCCCNC(=O)NCCN.O=C(O)C(=O)O
InChIInChI=1S/C7H17N3O.C2H2O4/c1-2-3-5-9-7(11)10-6-4-8;3-1(4)2(5)6/h2-6,8H2,1H3,(H2,9,10,11);(H,3,4)(H,5,6)
InChIKeyCXEDYCIOUPWCLJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.80
Rot. Bonds5

About 1-(2-aminoethyl)-3-butylurea;oxalic acid

1-(2-aminoethyl)-3-butylurea;oxalic acid (PubChem CID 22754877) has the molecular formula C9H19N3O5 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-butylurea;oxalic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-butylurea;oxalic acid
PubChem CID22754877
Molecular FormulaC9H19N3O5
Molecular Weight249.27 g/mol
Exact Mass249.13
IUPAC Name1-(2-aminoethyl)-3-butylurea;oxalic acid
SMILESCCCCNC(=O)NCCN.O=C(O)C(=O)O
InChIInChI=1S/C7H17N3O.C2H2O4/c1-2-3-5-9-7(11)10-6-4-8;3-1(4)2(5)6/h2-6,8H2,1H3,(H2,9,10,11);(H,3,4)(H,5,6)
InChIKeyCXEDYCIOUPWCLJ-UHFFFAOYSA-N
XLogP-0.80
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-(2-aminoethyl)-3-(3-aminopropyl)urea
CID 154943147
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-butyl-3-octylurea
CID 17269600
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
butylcarbamic acid
CID 3026651
1-(3-amino-3-sulfanylidenepropyl)-3-butylurea
CID 62666323
1-(2-aminopropyl)-3-butylurea
CID 63733148
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216
2-(2-aminoethylsulfonyl)-N-butylacetamide
CID 79015229

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-butylurea;oxalic acid?
The IUPAC name of 1-(2-aminoethyl)-3-butylurea;oxalic acid (CID 22754877) is 1-(2-aminoethyl)-3-butylurea;oxalic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-butylurea;oxalic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-butylurea;oxalic acid is CCCCNC(=O)NCCN.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-aminoethyl)-3-butylurea;oxalic acid?
The InChIKey is CXEDYCIOUPWCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O.C2H2O4/c1-2-3-5-9-7(11)10-6-4-8;3-1(4)2(5)6/h2-6,8H2,1H3,(H2,9,10,11);(H,3,4)(H,5,6).
What are the key properties of 1-(2-aminoethyl)-3-butylurea;oxalic acid?
1-(2-aminoethyl)-3-butylurea;oxalic acid has a molecular weight of 249.27 g/mol, XLogP of -0.80, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-butylurea;oxalic acid is sourced from PubChem (CID 22754877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).