ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate

C22H28N4O4 — CID 5152715

IUPACethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H28N4O4/c1-5-30-20(27)14-23-22(29)25-17-11-12-19(26(3)4)18(13-17)21(28)24-15(2)16-9-7-6-8-10-16/h6-13,15H,5,14H2,1-4H3,(H,24,28)(H2,23,25,29)
InChIKeyIERLSMHYPWGPSP-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.93
Rot. Bonds8

About ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate

ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate (PubChem CID 5152715) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate
PubChem CID5152715
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nameethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H28N4O4/c1-5-30-20(27)14-23-22(29)25-17-11-12-19(26(3)4)18(13-17)21(28)24-15(2)16-9-7-6-8-10-16/h6-13,15H,5,14H2,1-4H3,(H,24,28)(H2,23,25,29)
InChIKeyIERLSMHYPWGPSP-UHFFFAOYSA-N
XLogP2.93
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.93
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

ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
CID 5240482
2-(dimethylamino)-5-[(3-methylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 7230440
5-[(3,5-dimethoxybenzoyl)amino]-2-(dimethylamino)-N-(1-phenylethyl)benzamide
CID 42747404
5-[(2,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(1-phenylethyl)benzamide
CID 4038266
ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate
CID 7307085
ethyl 2-[(3-propan-2-ylphenyl)carbamoylamino]acetate
CID 43385028
5-amino-2-(dimethylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 107863882
N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 3948039
N-benzyl-2-(dimethylamino)-5-(ethylcarbamoylamino)benzamide
CID 771458
ethyl 2-[[4-(1-hydroxyethyl)phenyl]carbamoylamino]acetate
CID 61340701
2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide
CID 42755956
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate (CID 5152715) is ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate?
The InChIKey is IERLSMHYPWGPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-5-30-20(27)14-23-22(29)25-17-11-12-19(26(3)4)18(13-17)21(28)24-15(2)16-9-7-6-8-10-16/h6-13,15H,5,14H2,1-4H3,(H,24,28)(H2,23,25,29).
What are the key properties of ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate?
ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate has a molecular weight of 412.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate is sourced from PubChem (CID 5152715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).