methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate

C16H22N2O3 — CID 1133399

IUPACmethyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNC2CCCCC2)c1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)12-6-5-9-14(10-12)18-15(19)11-17-13-7-3-2-4-8-13/h5-6,9-10,13,17H,2-4,7-8,11H2,1H3,(H,18,19)
InChIKeySMFMKWXTAXYTSN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.33
Rot. Bonds5

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

methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate (PubChem CID 1133399) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
PubChem CID1133399
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNC2CCCCC2)c1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)12-6-5-9-14(10-12)18-15(19)11-17-13-7-3-2-4-8-13/h5-6,9-10,13,17H,2-4,7-8,11H2,1H3,(H,18,19)
InChIKeySMFMKWXTAXYTSN-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(cyclohexylamino)acetyl]amino]-N-methylbenzamide
CID 54816300
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799
N-tert-butyl-3-[[2-(cyclohexylamino)acetyl]amino]benzamide
CID 54816609
methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate
CID 112770322
methyl 3-[[2-(cyclobutanecarbonylamino)acetyl]amino]benzoate
CID 112999895
2-(cyclopentylamino)-N-[3-(methoxymethyl)phenyl]acetamide
CID 60847107
N-butan-2-yl-3-[[2-(cyclohexylamino)acetyl]amino]benzamide
CID 54816415
N-(3-chlorophenyl)-2-(cycloheptylamino)acetamide
CID 43236492
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]amino]benzoate
CID 108993498
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
N-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-3-methylbenzamide
CID 54816361

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate (CID 1133399) is methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CNC2CCCCC2)c1.
What is the InChIKey of methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate?
The InChIKey is SMFMKWXTAXYTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)12-6-5-9-14(10-12)18-15(19)11-17-13-7-3-2-4-8-13/h5-6,9-10,13,17H,2-4,7-8,11H2,1H3,(H,18,19).
What are the key properties of methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate?
methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate has a molecular weight of 290.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate is sourced from PubChem (CID 1133399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).