4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride

C21H25ClFN3O3 — CID 120926728

IUPAC4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)CCOCC1
InChIInChI=1S/C21H24FN3O3.ClH/c22-17-5-2-4-16(12-17)19(26)25-18-6-1-3-15(11-18)13-24-20(27)21(14-23)7-9-28-10-8-21;/h1-6,11-12H,7-10,13-14,23H2,(H,24,27)(H,25,26);1H
InChIKeyBXUHUBMFAUQHKJ-UHFFFAOYSA-N
MW421.90 g/mol
LogP2.87
Rot. Bonds6

About 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120926728) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride
PubChem CID120926728
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)CCOCC1
InChIInChI=1S/C21H24FN3O3.ClH/c22-17-5-2-4-16(12-17)19(26)25-18-6-1-3-15(11-18)13-24-20(27)21(14-23)7-9-28-10-8-21;/h1-6,11-12H,7-10,13-14,23H2,(H,24,27)(H,25,26);1H
InChIKeyBXUHUBMFAUQHKJ-UHFFFAOYSA-N
XLogP2.87
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide
CID 120930371
4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120934997
4-(aminomethyl)-N-[[3-(2-methylbutanoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120923346
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176
3-(aminomethyl)-N-[(3-fluorophenyl)methyl]oxetane-3-carboxamide
CID 115185672
3-[[[1-(aminomethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 115453144
4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120923512
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
CID 115439532
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
1-(aminomethyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 115453168
3-amino-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119741762

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride (CID 120926728) is 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is BXUHUBMFAUQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3.ClH/c22-17-5-2-4-16(12-17)19(26)25-18-6-1-3-15(11-18)13-24-20(27)21(14-23)7-9-28-10-8-21;/h1-6,11-12H,7-10,13-14,23H2,(H,24,27)(H,25,26);1H.
What are the key properties of 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 421.90 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120926728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).