benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate

C20H21N3O3 — CID 142100818

IUPACbenzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate
SMILESCC1CN=CN1C(=O)NCc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3/c1-15-11-21-14-23(15)20(25)22-12-16-7-9-18(10-8-16)19(24)26-13-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,22,25)
InChIKeyPIAIUAIXBUQICH-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.99
Rot. Bonds5

About benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate

benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate (PubChem CID 142100818) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate
PubChem CID142100818
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate
SMILESCC1CN=CN1C(=O)NCc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3/c1-15-11-21-14-23(15)20(25)22-12-16-7-9-18(10-8-16)19(24)26-13-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,22,25)
InChIKeyPIAIUAIXBUQICH-UHFFFAOYSA-N
XLogP2.99
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 138498071
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CID 10458654
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
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CID 870695
benzyl benzoate
CID 2345
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate?
The IUPAC name of benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate (CID 142100818) is benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate?
The canonical SMILES for benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate is CC1CN=CN1C(=O)NCc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate?
The InChIKey is PIAIUAIXBUQICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-15-11-21-14-23(15)20(25)22-12-16-7-9-18(10-8-16)19(24)26-13-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,22,25).
What are the key properties of benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate?
benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate has a molecular weight of 351.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 142100818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).