benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

C21H20N4O4 — CID 16746602

IUPACbenzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H20N4O4/c1-14-6-5-9-16(10-14)25-21(28)19-18(23-13-24-19)20(27)22-11-17(26)29-12-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,28)
InChIKeyNRFCCJOWINZJFI-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.44
Rot. Bonds7

About benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (PubChem CID 16746602) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
PubChem CID16746602
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namebenzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H20N4O4/c1-14-6-5-9-16(10-14)25-21(28)19-18(23-13-24-19)20(27)22-11-17(26)29-12-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,28)
InChIKeyNRFCCJOWINZJFI-UHFFFAOYSA-N
XLogP2.44
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[5-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester
CID 16746599
Ilp-IV-50
CID 16746604
Ilp-IV-15
CID 16746610
Ilp-IV-56
CID 16746625
ethyl 5-(phenylcarbamoyl)-1H-imidazole-4-carboxylate
CID 564878
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
(phenylmethyl) (2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]-4-methyl-pentanoate
CID 16746565
Ilp-IV-14
CID 16746597
Ilp-IV-11
CID 16746616
Ilp-IV-19
CID 16746630
Ilp-IV-29
CID 16746621
N,N'-bis(3-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 5178210

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (CID 16746602) is benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The InChIKey is NRFCCJOWINZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-14-6-5-9-16(10-14)25-21(28)19-18(23-13-24-19)20(27)22-11-17(26)29-12-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,28).
What are the key properties of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate has a molecular weight of 392.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 16746602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).