methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate

C18H26N2O3 — CID 112770322

IUPACmethyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNC2CCCC(C)C2C)c1
InChIInChI=1S/C18H26N2O3/c1-12-6-4-9-16(13(12)2)19-11-17(21)20-15-8-5-7-14(10-15)18(22)23-3/h5,7-8,10,12-13,16,19H,4,6,9,11H2,1-3H3,(H,20,21)
InChIKeyYWZUIUXDSGYSIL-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.83
Rot. Bonds5

About methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate

methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate (PubChem CID 112770322) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate
PubChem CID112770322
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNC2CCCC(C)C2C)c1
InChIInChI=1S/C18H26N2O3/c1-12-6-4-9-16(13(12)2)19-11-17(21)20-15-8-5-7-14(10-15)18(22)23-3/h5,7-8,10,12-13,16,19H,4,6,9,11H2,1-3H3,(H,20,21)
InChIKeyYWZUIUXDSGYSIL-UHFFFAOYSA-N
XLogP2.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methoxyphenyl)acetamide
CID 43180111
methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
CID 1133399
N-(3-bromophenyl)-2-[(2,3-dimethylcyclopentyl)amino]acetamide
CID 64909334
methyl 3-[[2-(cyclobutanecarbonylamino)acetyl]amino]benzoate
CID 112999895
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
N-(4-chlorophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 43078612
N-(3-methoxyphenyl)-2-[[(1R,2S)-2-methylcyclohexyl]amino]acetamide
CID 1133388
N-(2,6-diethylphenyl)-2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]acetamide
CID 11939615
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
3-acetamido-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920330
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799
3-acetamido-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]benzamide
CID 6598954

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate (CID 112770322) is methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CNC2CCCC(C)C2C)c1.
What is the InChIKey of methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate?
The InChIKey is YWZUIUXDSGYSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-6-4-9-16(13(12)2)19-11-17(21)20-15-8-5-7-14(10-15)18(22)23-3/h5,7-8,10,12-13,16,19H,4,6,9,11H2,1-3H3,(H,20,21).
What are the key properties of methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate?
methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate has a molecular weight of 318.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 112770322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).