methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate

C18H24N2O4 — CID 800468

IUPACmethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1
InChIInChI=1S/C18H24N2O4/c1-12-10-14(18(23)24-2)8-9-15(12)20-16(21)11-19-17(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyRYDHDDQDFCKJRQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.42
Rot. Bonds5

About methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate

methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate (PubChem CID 800468) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate
PubChem CID800468
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1
InChIInChI=1S/C18H24N2O4/c1-12-10-14(18(23)24-2)8-9-15(12)20-16(21)11-19-17(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyRYDHDDQDFCKJRQ-UHFFFAOYSA-N
XLogP2.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 7699
Tolycaine
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CID 12914
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Methyl 4-((((((2R,5S)-5-(((2S)-2-(aminomethyl)pyrrolidin-1-YL)carbonyl)pyrrolidin-2-YL)methyl)amino)carbonyl)amino)benzoate
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Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
P-(butylamino)benzoic acid-2-(diethylamino)ethyl ester
CID 4651
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Methyl 4-methylaminobenzoate
CID 140375
Ethyl 4-(butylamino)benzoate
CID 66746
Butyl 4-acetamidobenzoate
CID 2298826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate (CID 800468) is methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1.
What is the InChIKey of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
The InChIKey is RYDHDDQDFCKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-10-14(18(23)24-2)8-9-15(12)20-16(21)11-19-17(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate has a molecular weight of 332.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 800468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).