ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate

C28H30N4O5 — CID 19002043

IUPACethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CNC(=O)Nc1cccc(C)c1
InChIInChI=1S/C28H30N4O5/c1-4-37-27(35)23-15-8-9-16-24(23)32(19-26(34)31(3)22-13-6-5-7-14-22)25(33)18-29-28(36)30-21-12-10-11-20(2)17-21/h5-17H,4,18-19H2,1-3H3,(H2,29,30,36)
InChIKeyBRPFLMSXAQZGQG-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.99
Rot. Bonds9

About ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate

ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate (PubChem CID 19002043) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
PubChem CID19002043
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Nameethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CNC(=O)Nc1cccc(C)c1
InChIInChI=1S/C28H30N4O5/c1-4-37-27(35)23-15-8-9-16-24(23)32(19-26(34)31(3)22-13-6-5-7-14-22)25(33)18-29-28(36)30-21-12-10-11-20(2)17-21/h5-17H,4,18-19H2,1-3H3,(H2,29,30,36)
InChIKeyBRPFLMSXAQZGQG-UHFFFAOYSA-N
XLogP3.99
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
CID 139763574
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,2,3-trimethylanilino)ethoxy]phenyl]acetamide
CID 10603935
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
N-[3-[2-(3-hydroxy-N-methylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 10698959
tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate
CID 18930576
tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate
CID 174377270
2-[[3-(1-methoxyethyl)phenyl]carbamoylamino]-N-[2-(N-methylanilino)-2-oxoethyl]-N-phenylacetamide
CID 14997008
(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 14997027
ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate
CID 19001929
N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 11038380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate (CID 19002043) is ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate is CCOC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CNC(=O)Nc1cccc(C)c1.
What is the InChIKey of ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate?
The InChIKey is BRPFLMSXAQZGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-4-37-27(35)23-15-8-9-16-24(23)32(19-26(34)31(3)22-13-6-5-7-14-22)25(33)18-29-28(36)30-21-12-10-11-20(2)17-21/h5-17H,4,18-19H2,1-3H3,(H2,29,30,36).
What are the key properties of ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate?
ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate has a molecular weight of 502.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate is sourced from PubChem (CID 19002043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).