cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

C27H29N3O3 — CID 71115627

IUPACcyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCCC2)c1
InChIInChI=1S/C27H29N3O3/c28-17-23-10-9-21(26(31)30-24-11-13-29-14-12-24)16-25(23)20-7-4-8-22(15-20)27(32)33-18-19-5-2-1-3-6-19/h4,7-16,19H,1-3,5-6,17-18,28H2,(H,29,30,31)
InChIKeyOCSPPDVVHZVDDE-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.20
Rot. Bonds7

About cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115627) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namecyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115627
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namecyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCCC2)c1
InChIInChI=1S/C27H29N3O3/c28-17-23-10-9-21(26(31)30-24-11-13-29-14-12-24)16-25(23)20-7-4-8-22(15-20)27(32)33-18-19-5-2-1-3-6-19/h4,7-16,19H,1-3,5-6,17-18,28H2,(H,29,30,31)
InChIKeyOCSPPDVVHZVDDE-UHFFFAOYSA-N
XLogP5.20
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115627) is cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCCC2)c1.
What is the InChIKey of cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is OCSPPDVVHZVDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c28-17-23-10-9-21(26(31)30-24-11-13-29-14-12-24)16-25(23)20-7-4-8-22(15-20)27(32)33-18-19-5-2-1-3-6-19/h4,7-16,19H,1-3,5-6,17-18,28H2,(H,29,30,31).
What are the key properties of cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 443.55 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).