1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea

C13H27N3O2 — CID 115758991

IUPAC1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea
SMILESCC(C)N(C)CCCCNC(=O)NC1CCOC1
InChIInChI=1S/C13H27N3O2/c1-11(2)16(3)8-5-4-7-14-13(17)15-12-6-9-18-10-12/h11-12H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyFURDSOOKUWFWPL-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.19
Rot. Bonds7

About 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea

1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea (PubChem CID 115758991) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea
PubChem CID115758991
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea
SMILESCC(C)N(C)CCCCNC(=O)NC1CCOC1
InChIInChI=1S/C13H27N3O2/c1-11(2)16(3)8-5-4-7-14-13(17)15-12-6-9-18-10-12/h11-12H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyFURDSOOKUWFWPL-UHFFFAOYSA-N
XLogP1.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.19
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-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea
CID 113321959
1-butyl-3-(oxolan-3-yl)urea
CID 115755742
1-(4-aminopentyl)-3-(oxolan-3-yl)urea
CID 106125032
1-(5-amino-4-methylpentyl)-3-(oxolan-3-yl)urea
CID 106153750
1-(oxolan-3-yl)-3-(3-propoxypropyl)urea
CID 116657253
N-[2-(oxolan-3-ylcarbamoylamino)ethyl]acetamide
CID 115759237
N'-methyl-N-(oxolan-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 63335601
3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039169
1-(oxolan-3-yl)-3-(2,3,3-trimethylbutyl)urea
CID 115759088
1-[2-(2-methylprop-2-enoxy)ethyl]-3-(oxolan-3-yl)urea
CID 115759183
1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea
CID 115594319
1,1-dimethyl-3-(oxolan-3-yl)urea
CID 110868817

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea (CID 115758991) is 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea is CC(C)N(C)CCCCNC(=O)NC1CCOC1.
What is the InChIKey of 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea?
The InChIKey is FURDSOOKUWFWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-11(2)16(3)8-5-4-7-14-13(17)15-12-6-9-18-10-12/h11-12H,4-10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea?
1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea has a molecular weight of 257.38 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 115758991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).