4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C29H26N4O5 — CID 139144512

IUPAC4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.CN(C(=O)N(C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N2O5.C12H10N2/c1-18(13-7-3-11(4-8-13)15(20)21)17(24)19(2)14-9-5-12(6-10-14)16(22)23;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H3,(H,20,21)(H,22,23);1-10H/b;2-1+
InChIKeyFTRPNGWEGOCLJV-WLHGVMLRSA-N
MW510.55 g/mol
LogP5.42
Rot. Bonds6

About 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139144512) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139144512
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.CN(C(=O)N(C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N2O5.C12H10N2/c1-18(13-7-3-11(4-8-13)15(20)21)17(24)19(2)14-9-5-12(6-10-14)16(22)23;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H3,(H,20,21)(H,22,23);1-10H/b;2-1+
InChIKeyFTRPNGWEGOCLJV-WLHGVMLRSA-N
XLogP5.42
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Cgp-15720
CID 3035698
4-[[4-(Quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 57880891
Methyl 4-[(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate
CID 1446442
Ethyl 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]benzoate
CID 40143935
Methyl 4-[3-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]benzoate
CID 53554606
Ethyl 4-[methyl(pyridin-4-ylmethylcarbamoyl)amino]benzoate
CID 164609728

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139144512) is 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.CN(C(=O)N(C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is FTRPNGWEGOCLJV-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H16N2O5.C12H10N2/c1-18(13-7-3-11(4-8-13)15(20)21)17(24)19(2)14-9-5-12(6-10-14)16(22)23;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H3,(H,20,21)(H,22,23);1-10H/b;2-1+.
What are the key properties of 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 510.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139144512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).