methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate

C14H21N3O3 — CID 83109550

IUPACmethyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCNC(=O)N(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-17(2)14(19)16-9-8-15-10-11-4-6-12(7-5-11)13(18)20-3/h4-7,15H,8-10H2,1-3H3,(H,16,19)
InChIKeyMNEPWPBVXKFQLK-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.83
Rot. Bonds6

About methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate

methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate (PubChem CID 83109550) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
PubChem CID83109550
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCNC(=O)N(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-17(2)14(19)16-9-8-15-10-11-4-6-12(7-5-11)13(18)20-3/h4-7,15H,8-10H2,1-3H3,(H,16,19)
InChIKeyMNEPWPBVXKFQLK-UHFFFAOYSA-N
XLogP0.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 43214630
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
3-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83117123
3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 113483311
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate (CID 83109550) is methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCNC(=O)N(C)C)cc1.
What is the InChIKey of methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate?
The InChIKey is MNEPWPBVXKFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17(2)14(19)16-9-8-15-10-11-4-6-12(7-5-11)13(18)20-3/h4-7,15H,8-10H2,1-3H3,(H,16,19).
What are the key properties of methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate?
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate is sourced from PubChem (CID 83109550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).