methyl 4-[butylcarbamoyl(methyl)amino]butanoate

C11H22N2O3 — CID 60970627

IUPACmethyl 4-[butylcarbamoyl(methyl)amino]butanoate
SMILESCCCCNC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C11H22N2O3/c1-4-5-8-12-11(15)13(2)9-6-7-10(14)16-3/h4-9H2,1-3H3,(H,12,15)
InChIKeyIOCJTLSTQGUZIC-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.38
Rot. Bonds7

About methyl 4-[butylcarbamoyl(methyl)amino]butanoate

methyl 4-[butylcarbamoyl(methyl)amino]butanoate (PubChem CID 60970627) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is methyl 4-[butylcarbamoyl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[butylcarbamoyl(methyl)amino]butanoate
PubChem CID60970627
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Namemethyl 4-[butylcarbamoyl(methyl)amino]butanoate
SMILESCCCCNC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C11H22N2O3/c1-4-5-8-12-11(15)13(2)9-6-7-10(14)16-3/h4-9H2,1-3H3,(H,12,15)
InChIKeyIOCJTLSTQGUZIC-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[ethylcarbamoyl(methyl)amino]butanoate
CID 60970924
2-[2-[[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79464132
methyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62010683
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
methyl 4-[tert-butylcarbamoyl(methyl)amino]butanoate
CID 55028566
methyl 3-[[methyl(3-methylidenepentyl)carbamoyl]amino]propanoate
CID 166798073
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
methyl 4-(dihexylamino)butanoate
CID 142540666
3-[2-[amino(methyl)amino]ethyl]-1-methyl-1-pentylurea
CID 167106061
1-[[[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434214
1-butyl-3-(cyanomethyl)-1-methylurea
CID 108864807

Frequently Asked Questions

What is the IUPAC name of methyl 4-[butylcarbamoyl(methyl)amino]butanoate?
The IUPAC name of methyl 4-[butylcarbamoyl(methyl)amino]butanoate (CID 60970627) is methyl 4-[butylcarbamoyl(methyl)amino]butanoate.
What is the SMILES notation for methyl 4-[butylcarbamoyl(methyl)amino]butanoate?
The canonical SMILES for methyl 4-[butylcarbamoyl(methyl)amino]butanoate is CCCCNC(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[butylcarbamoyl(methyl)amino]butanoate?
The InChIKey is IOCJTLSTQGUZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-8-12-11(15)13(2)9-6-7-10(14)16-3/h4-9H2,1-3H3,(H,12,15).
What are the key properties of methyl 4-[butylcarbamoyl(methyl)amino]butanoate?
methyl 4-[butylcarbamoyl(methyl)amino]butanoate has a molecular weight of 230.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butylcarbamoyl(methyl)amino]butanoate is sourced from PubChem (CID 60970627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).