methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate

C22H28N4O4 — CID 55698348

IUPACmethyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2CN(C)C)cc1
InChIInChI=1S/C22H28N4O4/c1-26(2)15-18-7-5-4-6-17(18)14-24-22(29)25-19-10-8-16(9-11-19)21(28)23-13-12-20(27)30-3/h4-11H,12-15H2,1-3H3,(H,23,28)(H2,24,25,29)
InChIKeyFIFMWTYKNJELQZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.36
Rot. Bonds9

About methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate

methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate (PubChem CID 55698348) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate
PubChem CID55698348
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namemethyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2CN(C)C)cc1
InChIInChI=1S/C22H28N4O4/c1-26(2)15-18-7-5-4-6-17(18)14-24-22(29)25-19-10-8-16(9-11-19)21(28)23-13-12-20(27)30-3/h4-11H,12-15H2,1-3H3,(H,23,28)(H2,24,25,29)
InChIKeyFIFMWTYKNJELQZ-UHFFFAOYSA-N
XLogP2.36
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate with MolForge

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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)urea
CID 27869210
methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
CID 86917315
methyl 3-[[4-[(2-aminoacetyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119277484
methyl 3-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoylamino]propanoate
CID 56792823
N-[2-[2-[(dimethylamino)methyl]phenyl]ethyl]benzamide
CID 19811110
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
CID 119277502
4-acetamido-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 17460581
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505
N-[2-[2-[(dimethylamino)methyl]phenyl]ethyl]benzamide;hydrochloride
CID 173361765
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-fluoroethyl)urea
CID 122565152
methyl 3-[[4-(1H-indole-2-carbonylamino)benzoyl]amino]propanoate
CID 86917311
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate (CID 55698348) is methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2CN(C)C)cc1.
What is the InChIKey of methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate?
The InChIKey is FIFMWTYKNJELQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-26(2)15-18-7-5-4-6-17(18)14-24-22(29)25-19-10-8-16(9-11-19)21(28)23-13-12-20(27)30-3/h4-11H,12-15H2,1-3H3,(H,23,28)(H2,24,25,29).
What are the key properties of methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate?
methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate has a molecular weight of 412.49 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 55698348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).