methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate

C17H26N2O3 — CID 75526025

IUPACmethyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C17H26N2O3/c1-13-9-10-15(14(2)12-13)19-17(21)18-11-7-5-4-6-8-16(20)22-3/h9-10,12H,4-8,11H2,1-3H3,(H2,18,19,21)
InChIKeyLGLINZUCVFUACA-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.55
Rot. Bonds8

About methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate

methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate (PubChem CID 75526025) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
PubChem CID75526025
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C17H26N2O3/c1-13-9-10-15(14(2)12-13)19-17(21)18-11-7-5-4-6-8-16(20)22-3/h9-10,12H,4-8,11H2,1-3H3,(H2,18,19,21)
InChIKeyLGLINZUCVFUACA-UHFFFAOYSA-N
XLogP3.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.55
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-(2,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 5054028
1-(2,4-dimethylphenyl)-3-(3-oxobutyl)urea
CID 108895054
methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate
CID 78890631
methyl 6-[(4-fluoro-2-methoxyphenyl)carbamoylamino]hexanoate
CID 78890634
methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
CID 86914045
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021
1-(2,4-dimethylphenyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970080
1-(2,4-dimethylphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901898
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate?
The IUPAC name of methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate (CID 75526025) is methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate.
What is the SMILES notation for methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate?
The canonical SMILES for methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate is COC(=O)CCCCCCNC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate?
The InChIKey is LGLINZUCVFUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13-9-10-15(14(2)12-13)19-17(21)18-11-7-5-4-6-8-16(20)22-3/h9-10,12H,4-8,11H2,1-3H3,(H2,18,19,21).
What are the key properties of methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate?
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate has a molecular weight of 306.41 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate is sourced from PubChem (CID 75526025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).