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

C20H24N4O4 — CID 47033100

IUPACmethyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H24N4O4/c1-24(2)17-10-4-14(5-11-17)12-22-20(27)23-16-8-6-15(7-9-16)19(26)21-13-18(25)28-3/h4-11H,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)
InChIKeyFLNHUEMMWGPYEC-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.98
Rot. Bonds7

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

methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate (PubChem CID 47033100) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate
PubChem CID47033100
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H24N4O4/c1-24(2)17-10-4-14(5-11-17)12-22-20(27)23-16-8-6-15(7-9-16)19(26)21-13-18(25)28-3/h4-11H,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)
InChIKeyFLNHUEMMWGPYEC-UHFFFAOYSA-N
XLogP1.98
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
methyl 2-[[4-(dimethylamino)benzoyl]amino]acetate
CID 27682246
methyl 2-[[4-[(4-propan-2-yloxyphenyl)methylcarbamoylamino]benzoyl]amino]acetate
CID 47033094
methyl N-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]phenyl]carbamate
CID 60517999
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetate
CID 43406999
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoyl]amino]acetate
CID 55699116
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
methyl 2-[(4-acetylphenyl)carbamoylamino]acetate
CID 39733012
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 22713567
methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate (CID 47033100) is methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate?
The InChIKey is FLNHUEMMWGPYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-24(2)17-10-4-14(5-11-17)12-22-20(27)23-16-8-6-15(7-9-16)19(26)21-13-18(25)28-3/h4-11H,12-13H2,1-3H3,(H,21,26)(H2,22,23,27).
What are the key properties of methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate?
methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate has a molecular weight of 384.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 47033100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).