2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate

C22H33NO3 — CID 172830049

IUPAC2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate
SMILESCCCCC(COC(C)=O)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C22H33NO3/c1-3-4-5-21(15-26-16(2)24)18-10-12-20(13-11-18)22(25)19-8-6-17(14-23)7-9-19/h10-13,17,19,21H,3-9,14-15,23H2,1-2H3
InChIKeyVJVGPWMBAPUQBB-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.47
Rot. Bonds9

About 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate

2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate (PubChem CID 172830049) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate
PubChem CID172830049
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate
SMILESCCCCC(COC(C)=O)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C22H33NO3/c1-3-4-5-21(15-26-16(2)24)18-10-12-20(13-11-18)22(25)19-8-6-17(14-23)7-9-19/h10-13,17,19,21H,3-9,14-15,23H2,1-2H3
InChIKeyVJVGPWMBAPUQBB-UHFFFAOYSA-N
XLogP4.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate?
The IUPAC name of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate (CID 172830049) is 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate.
What is the SMILES notation for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate?
The canonical SMILES for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate is CCCCC(COC(C)=O)c1ccc(C(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate?
The InChIKey is VJVGPWMBAPUQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-4-5-21(15-26-16(2)24)18-10-12-20(13-11-18)22(25)19-8-6-17(14-23)7-9-19/h10-13,17,19,21H,3-9,14-15,23H2,1-2H3.
What are the key properties of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate?
2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate has a molecular weight of 359.51 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate is sourced from PubChem (CID 172830049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).