ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate

C21H26N4O4 — CID 5240482

IUPACethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H26N4O4/c1-4-29-19(26)14-23-21(28)24-16-10-11-18(25(2)3)17(12-16)20(27)22-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,22,27)(H2,23,24,28)
InChIKeySUMAOFPUDPVEMT-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.37
Rot. Bonds8

About ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate

ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate (PubChem CID 5240482) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
PubChem CID5240482
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H26N4O4/c1-4-29-19(26)14-23-21(28)24-16-10-11-18(25(2)3)17(12-16)20(27)22-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,22,27)(H2,23,24,28)
InChIKeySUMAOFPUDPVEMT-UHFFFAOYSA-N
XLogP2.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(dimethylamino)-5-(ethylcarbamoylamino)benzamide
CID 771458
ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate
CID 5152715
ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate
CID 7307085
N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
CID 42659105
N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide
CID 4273058
N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide
CID 5177723
2-(dimethylamino)-5-[(4-methylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42747938
ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate
CID 67455942
5-[(3,4-difluorophenyl)carbamoylamino]-2-(dimethylamino)-N-(2-phenylethyl)benzamide
CID 42756324
ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate
CID 42747552
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426
5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42747935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate (CID 5240482) is ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate?
The InChIKey is SUMAOFPUDPVEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-29-19(26)14-23-21(28)24-16-10-11-18(25(2)3)17(12-16)20(27)22-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,22,27)(H2,23,24,28).
What are the key properties of ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate?
ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate has a molecular weight of 398.46 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate is sourced from PubChem (CID 5240482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).