2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

C29H27N3O3 — CID 71115628

IUPAC2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C29H27N3O3/c1-20(30)26-11-10-23(28(33)32-25-12-15-31-16-13-25)19-27(26)22-8-5-9-24(18-22)29(34)35-17-14-21-6-3-2-4-7-21/h2-13,15-16,18-20H,14,17,30H2,1H3,(H,31,32,33)
InChIKeyYZXBSWMTSIAHKH-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.42
Rot. Bonds8

About 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115628) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Name2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115628
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C29H27N3O3/c1-20(30)26-11-10-23(28(33)32-25-12-15-31-16-13-25)19-27(26)22-8-5-9-24(18-22)29(34)35-17-14-21-6-3-2-4-7-21/h2-13,15-16,18-20H,14,17,30H2,1H3,(H,31,32,33)
InChIKeyYZXBSWMTSIAHKH-UHFFFAOYSA-N
XLogP5.42
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 161008518
4-(1-aminoethyl)-3-pyridin-3-yl-N-pyridin-4-ylbenzamide
CID 16666141
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 89287386
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
4-(1-aminoethyl)-3-(benzylamino)-N-pyridin-4-ylbenzamide
CID 16665980
4-(1-aminoethyl)-3-(phenylcarbamoylamino)-N-pyridin-4-ylbenzamide
CID 16665979
4-(1-aminoethyl)-3-(3-hydroxypropoxy)-N-pyridin-4-ylbenzamide
CID 16665897
4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride
CID 69076885
4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide
CID 16665978
4-(1-aminoethyl)-3-(3-aminopropyl)-N-pyridin-4-ylbenzamide
CID 16665899
4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride
CID 69077276

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115628) is 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is CC(N)c1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is YZXBSWMTSIAHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-20(30)26-11-10-23(28(33)32-25-12-15-31-16-13-25)19-27(26)22-8-5-9-24(18-22)29(34)35-17-14-21-6-3-2-4-7-21/h2-13,15-16,18-20H,14,17,30H2,1H3,(H,31,32,33).
What are the key properties of 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 465.55 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).