methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate

C19H23N3O3 — CID 47039872

IUPACmethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C19H23N3O3/c1-22(2)13-15-6-4-14(5-7-15)12-20-19(24)21-17-10-8-16(9-11-17)18(23)25-3/h4-11H,12-13H2,1-3H3,(H2,20,21,24)
InChIKeySSDXSFMDZUXNAH-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate

methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate (PubChem CID 47039872) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
PubChem CID47039872
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C19H23N3O3/c1-22(2)13-15-6-4-14(5-7-15)12-20-19(24)21-17-10-8-16(9-11-17)18(23)25-3/h4-11H,12-13H2,1-3H3,(H2,20,21,24)
InChIKeySSDXSFMDZUXNAH-UHFFFAOYSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate
CID 47033100
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate (CID 47039872) is methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCc2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate?
The InChIKey is SSDXSFMDZUXNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-22(2)13-15-6-4-14(5-7-15)12-20-19(24)21-17-10-8-16(9-11-17)18(23)25-3/h4-11H,12-13H2,1-3H3,(H2,20,21,24).
What are the key properties of methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate?
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 47039872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).