4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine

C29H28N4O5 — CID 139144652

IUPAC4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine
SMILESCCN(C(=O)N(CC)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C19H20N2O5.C10H8N2/c1-3-20(15-9-5-13(6-10-15)17(22)23)19(26)21(4-2)16-11-7-14(8-12-16)18(24)25;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25);1-8H
InChIKeyJHAAOTOEBLLVQR-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.70
Rot. Bonds7

About 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine

4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine (PubChem CID 139144652) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine
PubChem CID139144652
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine
SMILESCCN(C(=O)N(CC)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C19H20N2O5.C10H8N2/c1-3-20(15-9-5-13(6-10-15)17(22)23)19(26)21(4-2)16-11-7-14(8-12-16)18(24)25;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25);1-8H
InChIKeyJHAAOTOEBLLVQR-UHFFFAOYSA-N
XLogP5.70
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3,4-dihydroxy-N-pyridin-4-ylbenzamide
CID 103957153
ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid
CID 66633226
1-ethyl-3-methyl-1-phenyl-3-(2-pyridin-4-ylethyl)urea
CID 108989280
3-tert-butyl-1-ethyl-1-pyridin-4-ylurea
CID 106934815
2-amino-N-ethyl-2-methyl-N-pyridin-4-ylbutanamide
CID 106935267
2-chloro-N-ethyl-N-pyridin-4-ylpyridine-4-carboxamide
CID 113236093
4-[ethyl(phenyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730043
pentan-2-one;pyridine-4-carboxylic acid
CID 174864210
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
(2R)-2-amino-N-ethyl-N-pyridin-4-ylpropanamide
CID 106935605
3-bromo-N-ethyl-N-pyridin-4-ylpropanamide
CID 106934758
4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
CID 175064036

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine?
The IUPAC name of 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine (CID 139144652) is 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine.
What is the SMILES notation for 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine?
The canonical SMILES for 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine is CCN(C(=O)N(CC)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine?
The InChIKey is JHAAOTOEBLLVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5.C10H8N2/c1-3-20(15-9-5-13(6-10-15)17(22)23)19(26)21(4-2)16-11-7-14(8-12-16)18(24)25;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25);1-8H.
What are the key properties of 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine?
4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine has a molecular weight of 512.57 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139144652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).