4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride

C21H25ClFN3O3 — CID 120923512

IUPAC4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)CCOCC1
InChIInChI=1S/C21H24FN3O3.ClH/c22-17-5-1-15(2-6-17)13-24-19(26)16-3-7-18(8-4-16)25-20(27)21(14-23)9-11-28-12-10-21;/h1-8H,9-14,23H2,(H,24,26)(H,25,27);1H
InChIKeyKDZCFVMURZSOIY-UHFFFAOYSA-N
MW421.90 g/mol
LogP2.87
Rot. Bonds6

About 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120923512) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
PubChem CID120923512
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)CCOCC1
InChIInChI=1S/C21H24FN3O3.ClH/c22-17-5-1-15(2-6-17)13-24-19(26)16-3-7-18(8-4-16)25-20(27)21(14-23)9-11-28-12-10-21;/h1-8H,9-14,23H2,(H,24,26)(H,25,27);1H
InChIKeyKDZCFVMURZSOIY-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-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928
4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926631
4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120917251
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 120786924
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
4-(aminomethyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]oxane-4-carboxamide;dihydrochloride
CID 120941429
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]oxane-4-carboxamide;hydrochloride
CID 120922910
4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 115452592
1-[4-(aminomethyl)oxane-4-carbonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120924366

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride (CID 120923512) is 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is KDZCFVMURZSOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3.ClH/c22-17-5-1-15(2-6-17)13-24-19(26)16-3-7-18(8-4-16)25-20(27)21(14-23)9-11-28-12-10-21;/h1-8H,9-14,23H2,(H,24,26)(H,25,27);1H.
What are the key properties of 4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]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-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120923512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).