methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate

C18H21N3O3 — CID 90640248

IUPACmethyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)C1CCc2nc[nH]c2C1)c1cccc(C)c1
InChIInChI=1S/C18H21N3O3/c1-11-4-3-5-12(8-11)16(18(23)24-2)21-17(22)13-6-7-14-15(9-13)20-10-19-14/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyTYGZFDNVJYEQHD-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate

methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate (PubChem CID 90640248) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
PubChem CID90640248
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)C1CCc2nc[nH]c2C1)c1cccc(C)c1
InChIInChI=1S/C18H21N3O3/c1-11-4-3-5-12(8-11)16(18(23)24-2)21-17(22)13-6-7-14-15(9-13)20-10-19-14/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyTYGZFDNVJYEQHD-UHFFFAOYSA-N
XLogP1.85
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
CID 90640250
methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate
CID 124884147
methyl 2-(4-fluorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
CID 90640655
methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
CID 90640656
(5S)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 10683521
(5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662612
N-[(1R)-1-(3-methylphenyl)ethyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxamide
CID 81367728
methyl 2-(1H-imidazole-2-carbonylamino)-2-(3-methylphenyl)acetate
CID 56864377
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640015
N-(4-hydroxycyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 121167007
N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640134
methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate
CID 95552550

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
The IUPAC name of methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate (CID 90640248) is methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate.
What is the SMILES notation for methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
The canonical SMILES for methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate is COC(=O)C(NC(=O)C1CCc2nc[nH]c2C1)c1cccc(C)c1.
What is the InChIKey of methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
The InChIKey is TYGZFDNVJYEQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-4-3-5-12(8-11)16(18(23)24-2)21-17(22)13-6-7-14-15(9-13)20-10-19-14/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate has a molecular weight of 327.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate is sourced from PubChem (CID 90640248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).