4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride

C20H18ClN3O4 — CID 134280641

IUPAC4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride
SMILESCl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C20H17N3O4.ClH/c21-12-13-8-9-22-18(10-13)27-17-3-1-2-15(11-17)19(24)23-16-6-4-14(5-7-16)20(25)26;/h1-11H,12,21H2,(H,23,24)(H,25,26);1H
InChIKeyPYRQGIOHCHXGEL-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.70
Rot. Bonds6

About 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride

4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride (PubChem CID 134280641) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride
PubChem CID134280641
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride
SMILESCl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C20H17N3O4.ClH/c21-12-13-8-9-22-18(10-13)27-17-3-1-2-15(11-17)19(24)23-16-6-4-14(5-7-16)20(25)26;/h1-11H,12,21H2,(H,23,24)(H,25,26);1H
InChIKeyPYRQGIOHCHXGEL-UHFFFAOYSA-N
XLogP3.70
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
2-[5-[2-(3-Methoxyphenyl)ethanoylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid
CID 135567042
3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052465
tert-butyl N-(4-{2-[2-fluoro-5-({[1-(pyridin-4-yl)piperidin-4-yl]methyl}carbamoyl)phenoxy]ethyl}phenyl)carbamate
CID 23396328
Topoisomerase II|A-IN-1
CID 162648372
2-[({6-[3-(Trifluoromethyl)phenoxy]-3-pyridinyl}amino)carbonyl]benzoic acid
CID 2814191
N-(6-methoxypyridin-3-yl)-3-phenoxybenzamide
CID 16295584
3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide;hydrochloride
CID 122516185
3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-benzylbenzamide;hydrochloride
CID 122516211
4-((4-(Aminomethyl)pyridin-2-yl)oxy)-N-phenylbenzamide hydrochloride
CID 122516246
3-((4-(Aminomethyl)pyridin-2-yl)oxy)-N-(4-methoxyphenyl)benzamide hydrochloride
CID 122516255
3-((4-(Aminomethyl)pyridin-2-yl)oxy)-N-phenylbenzamide hydrochloride
CID 122516295

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride (CID 134280641) is 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride is Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride?
The InChIKey is PYRQGIOHCHXGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4.ClH/c21-12-13-8-9-22-18(10-13)27-17-3-1-2-15(11-17)19(24)23-16-6-4-14(5-7-16)20(25)26;/h1-11H,12,21H2,(H,23,24)(H,25,26);1H.
What are the key properties of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride?
4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride has a molecular weight of 399.83 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 134280641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).