1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea

C9H17N3O2 — CID 75458286

IUPAC1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea
SMILESCCC(CC#N)NC(=O)NCCOC
InChIInChI=1S/C9H17N3O2/c1-3-8(4-5-10)12-9(13)11-6-7-14-2/h8H,3-4,6-7H2,1-2H3,(H2,11,12,13)
InChIKeyDIAOVKHXBCXYIA-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.62
Rot. Bonds6

About 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea

1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea (PubChem CID 75458286) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea
PubChem CID75458286
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea
SMILESCCC(CC#N)NC(=O)NCCOC
InChIInChI=1S/C9H17N3O2/c1-3-8(4-5-10)12-9(13)11-6-7-14-2/h8H,3-4,6-7H2,1-2H3,(H2,11,12,13)
InChIKeyDIAOVKHXBCXYIA-UHFFFAOYSA-N
XLogP0.62
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-pentan-3-ylurea
CID 108888239
1-(1-cyanobutan-2-yl)-3-ethylurea
CID 62647071
3-(2-methoxyethylamino)pentanenitrile
CID 43367995
1-tert-butyl-3-(1-cyanobutan-2-yl)urea
CID 62646888
1-(3-hydroxy-4-methylpentyl)-3-(1-methoxybutan-2-yl)urea
CID 111506608
N-(1-cyanobutan-2-yl)-2-methoxyethanesulfonamide
CID 62647597
2-(1-cyanobutan-2-ylamino)ethylurea
CID 83112708
3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide
CID 126817143
2-amino-N-(1-cyanobutan-2-yl)propanamide
CID 62647087
1-[(1-hydroxycyclopentyl)methyl]-3-(1-methoxybutan-2-yl)urea
CID 111439144
1-(1-methoxypentan-2-yl)-3-propylurea
CID 116656269
N-(1-cyanobutan-2-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475936

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea?
The IUPAC name of 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea (CID 75458286) is 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea is CCC(CC#N)NC(=O)NCCOC.
What is the InChIKey of 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea?
The InChIKey is DIAOVKHXBCXYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-3-8(4-5-10)12-9(13)11-6-7-14-2/h8H,3-4,6-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea?
1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea has a molecular weight of 199.25 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea is sourced from PubChem (CID 75458286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).