2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine

C26H31N3O4 — CID 172761323

IUPAC2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine
SMILESCCCCOC(=O)NCc1ccccc1-c1ccccc1C(=O)O.NCCc1ccccn1
InChIInChI=1S/C19H21NO4.C7H10N2/c1-2-3-12-24-19(23)20-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18(21)22;8-5-4-7-3-1-2-6-9-7/h4-11H,2-3,12-13H2,1H3,(H,20,23)(H,21,22);1-3,6H,4-5,8H2
InChIKeyLSJOVCDMHKAERV-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.66
Rot. Bonds9

About 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine

2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine (PubChem CID 172761323) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine.

Molecular Properties

Compound Name2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine
PubChem CID172761323
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine
SMILESCCCCOC(=O)NCc1ccccc1-c1ccccc1C(=O)O.NCCc1ccccn1
InChIInChI=1S/C19H21NO4.C7H10N2/c1-2-3-12-24-19(23)20-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18(21)22;8-5-4-7-3-1-2-6-9-7/h4-11H,2-3,12-13H2,1H3,(H,20,23)(H,21,22);1-3,6H,4-5,8H2
InChIKeyLSJOVCDMHKAERV-UHFFFAOYSA-N
XLogP4.66
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid
CID 171931962
butyl N-[(2-methylphenyl)methyl]carbamate
CID 70509703
2-(2-ethylphenyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 142054987
butyl N-[(4-methyl-2-pyridinyl)methyl]carbamate
CID 155071735
benzyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;(4-fluorophenyl)methyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate;methane;[(1S)-1-phenylbutyl] N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;4,4,4-trifluorobutyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 159285461
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
2-phenyl-N-(2-pyridin-2-ylethyl)hexanamide
CID 53493076
[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate
CID 88708329
5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol
CID 175530127
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
2-(2-pyridin-2-ylethylcarbamoyl)benzoic acid
CID 43396615
2-(2-heptoxyphenyl)benzoic acid
CID 70433575

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine?
The IUPAC name of 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine (CID 172761323) is 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine.
What is the SMILES notation for 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine?
The canonical SMILES for 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine is CCCCOC(=O)NCc1ccccc1-c1ccccc1C(=O)O.NCCc1ccccn1.
What is the InChIKey of 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine?
The InChIKey is LSJOVCDMHKAERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.C7H10N2/c1-2-3-12-24-19(23)20-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18(21)22;8-5-4-7-3-1-2-6-9-7/h4-11H,2-3,12-13H2,1H3,(H,20,23)(H,21,22);1-3,6H,4-5,8H2.
What are the key properties of 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine?
2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine has a molecular weight of 449.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine is sourced from PubChem (CID 172761323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).