ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate

C18H28N2O3 — CID 145465923

IUPACethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
SMILESCC.COC(=O)c1ccc(CNC(=O)C2CCC(N)CC2)cc1
InChIInChI=1S/C16H22N2O3.C2H6/c1-21-16(20)13-4-2-11(3-5-13)10-18-15(19)12-6-8-14(17)9-7-12;1-2/h2-5,12,14H,6-10,17H2,1H3,(H,18,19);1-2H3
InChIKeyVUBWIVKZXOSDNH-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.63
Rot. Bonds4

About ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate

ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate (PubChem CID 145465923) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
PubChem CID145465923
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
SMILESCC.COC(=O)c1ccc(CNC(=O)C2CCC(N)CC2)cc1
InChIInChI=1S/C16H22N2O3.C2H6/c1-21-16(20)13-4-2-11(3-5-13)10-18-15(19)12-6-8-14(17)9-7-12;1-2/h2-5,12,14H,6-10,17H2,1H3,(H,18,19);1-2H3
InChIKeyVUBWIVKZXOSDNH-UHFFFAOYSA-N
XLogP2.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 81139605
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methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
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CID 51355167
methyl 4-[[(4-aminooxolane-3-carbonyl)amino]methyl]benzoate
CID 66237277
ethyl 4-[(piperidine-4-carbonylamino)methyl]benzoate
CID 119302054
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
3-amino-N-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentane-1-carboxamide
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methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
CID 46561005
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CID 60912945

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate?
The IUPAC name of ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate (CID 145465923) is ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate?
The canonical SMILES for ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate is CC.COC(=O)c1ccc(CNC(=O)C2CCC(N)CC2)cc1.
What is the InChIKey of ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate?
The InChIKey is VUBWIVKZXOSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C2H6/c1-21-16(20)13-4-2-11(3-5-13)10-18-15(19)12-6-8-14(17)9-7-12;1-2/h2-5,12,14H,6-10,17H2,1H3,(H,18,19);1-2H3.
What are the key properties of ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate?
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate has a molecular weight of 320.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate is sourced from PubChem (CID 145465923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).