ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate

C24H27N5O4 — CID 71869475

IUPACethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate
SMILESCCOC(=O)N(C)c1ccc(NC(=O)C(=O)NC(Cc2nccn2C)c2ccccc2)cc1
InChIInChI=1S/C24H27N5O4/c1-4-33-24(32)29(3)19-12-10-18(11-13-19)26-22(30)23(31)27-20(17-8-6-5-7-9-17)16-21-25-14-15-28(21)2/h5-15,20H,4,16H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyZCNUFGNEHOQMOF-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.05
Rot. Bonds7

About ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate

ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate (PubChem CID 71869475) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate
PubChem CID71869475
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate
SMILESCCOC(=O)N(C)c1ccc(NC(=O)C(=O)NC(Cc2nccn2C)c2ccccc2)cc1
InChIInChI=1S/C24H27N5O4/c1-4-33-24(32)29(3)19-12-10-18(11-13-19)26-22(30)23(31)27-20(17-8-6-5-7-9-17)16-21-25-14-15-28(21)2/h5-15,20H,4,16H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyZCNUFGNEHOQMOF-UHFFFAOYSA-N
XLogP3.05
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]benzamide
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CID 97010260
2-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]pyridine-3-carboxamide
CID 71987373
N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]cyclobutanecarboxamide
CID 97218361
3-iodo-N-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]benzamide
CID 95782251
trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide
CID 96568567
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
CID 81008633
(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98201288
2-methyl-N-[3-(1-methylimidazol-2-yl)-2-phenylpropyl]propan-2-amine
CID 81024683
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481
[1-(2-ethoxyphenyl)-2-(1-methylimidazol-2-yl)ethyl]hydrazine
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Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate (CID 71869475) is ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate is CCOC(=O)N(C)c1ccc(NC(=O)C(=O)NC(Cc2nccn2C)c2ccccc2)cc1.
What is the InChIKey of ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate?
The InChIKey is ZCNUFGNEHOQMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-4-33-24(32)29(3)19-12-10-18(11-13-19)26-22(30)23(31)27-20(17-8-6-5-7-9-17)16-21-25-14-15-28(21)2/h5-15,20H,4,16H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate?
ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-N-[4-[[2-[[2-(1-methylimidazol-2-yl)-1-phenylethyl]amino]-2-oxoacetyl]amino]phenyl]carbamate is sourced from PubChem (CID 71869475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).