3-butyl-1-(butylcarbamoyl)-1-methylurea

C11H23N3O2 — CID 173294648

IUPAC3-butyl-1-(butylcarbamoyl)-1-methylurea
SMILESCCCCNC(=O)N(C)C(=O)NCCCC
InChIInChI=1S/C11H23N3O2/c1-4-6-8-12-10(15)14(3)11(16)13-9-7-5-2/h4-9H2,1-3H3,(H,12,15)(H,13,16)
InChIKeyJSRLEHSAIUSSDQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.94
Rot. Bonds6

About 3-butyl-1-(butylcarbamoyl)-1-methylurea

3-butyl-1-(butylcarbamoyl)-1-methylurea (PubChem CID 173294648) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-butyl-1-(butylcarbamoyl)-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-(butylcarbamoyl)-1-methylurea
PubChem CID173294648
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name3-butyl-1-(butylcarbamoyl)-1-methylurea
SMILESCCCCNC(=O)N(C)C(=O)NCCCC
InChIInChI=1S/C11H23N3O2/c1-4-6-8-12-10(15)14(3)11(16)13-9-7-5-2/h4-9H2,1-3H3,(H,12,15)(H,13,16)
InChIKeyJSRLEHSAIUSSDQ-UHFFFAOYSA-N
XLogP1.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibutyl-1-(butylcarbamoyl)urea
CID 101342122
butylcarbamic acid
CID 3026651
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-methyl-1-(prop-1-en-2-ylcarbamoyl)-3-propylurea
CID 88981943
methyl 4-[butylcarbamoyl(methyl)amino]butanoate
CID 60970627
2-[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107424410
3-butyl-1-(2-hydroxyphenyl)-1-methylurea
CID 14025265
2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
2-[butylcarbamoyl(propyl)amino]acetic acid
CID 61008492
butylcarbamic acid;zinc
CID 141049802
butylcarbamoylazanium
CID 143909883
N-butyl-1-phosphanylformamide
CID 89204579

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(butylcarbamoyl)-1-methylurea?
The IUPAC name of 3-butyl-1-(butylcarbamoyl)-1-methylurea (CID 173294648) is 3-butyl-1-(butylcarbamoyl)-1-methylurea.
What is the SMILES notation for 3-butyl-1-(butylcarbamoyl)-1-methylurea?
The canonical SMILES for 3-butyl-1-(butylcarbamoyl)-1-methylurea is CCCCNC(=O)N(C)C(=O)NCCCC.
What is the InChIKey of 3-butyl-1-(butylcarbamoyl)-1-methylurea?
The InChIKey is JSRLEHSAIUSSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-4-6-8-12-10(15)14(3)11(16)13-9-7-5-2/h4-9H2,1-3H3,(H,12,15)(H,13,16).
What are the key properties of 3-butyl-1-(butylcarbamoyl)-1-methylurea?
3-butyl-1-(butylcarbamoyl)-1-methylurea has a molecular weight of 229.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(butylcarbamoyl)-1-methylurea is sourced from PubChem (CID 173294648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).