4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride

C17H25ClFN3O3 — CID 120921353

IUPAC4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)NCCNC(=O)C2(CN)CCOCC2)cc1F.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-12-2-3-13(10-14(12)18)15(22)20-6-7-21-16(23)17(11-19)4-8-24-9-5-17;/h2-3,10H,4-9,11,19H2,1H3,(H,20,22)(H,21,23);1H
InChIKeySJOGPAKKSLSJCY-UHFFFAOYSA-N
MW373.86 g/mol
LogP1.16
Rot. Bonds6

About 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120921353) has the molecular formula C17H25ClFN3O3 and a molecular weight of 373.86 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
PubChem CID120921353
Molecular FormulaC17H25ClFN3O3
Molecular Weight373.86 g/mol
Exact Mass373.16
IUPAC Name4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)NCCNC(=O)C2(CN)CCOCC2)cc1F.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-12-2-3-13(10-14(12)18)15(22)20-6-7-21-16(23)17(11-19)4-8-24-9-5-17;/h2-3,10H,4-9,11,19H2,1H3,(H,20,22)(H,21,23);1H
InChIKeySJOGPAKKSLSJCY-UHFFFAOYSA-N
XLogP1.16
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide
CID 115452960
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 120785624
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-methylbenzamide;hydrochloride
CID 119566431
4-(aminomethyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]oxane-4-carboxamide;dihydrochloride
CID 120941429
4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918344
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-methylbenzamide
CID 63754151
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120925815
4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide
CID 120934422
4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride (CID 120921353) is 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride is Cc1ccc(C(=O)NCCNC(=O)C2(CN)CCOCC2)cc1F.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is SJOGPAKKSLSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3.ClH/c1-12-2-3-13(10-14(12)18)15(22)20-6-7-21-16(23)17(11-19)4-8-24-9-5-17;/h2-3,10H,4-9,11,19H2,1H3,(H,20,22)(H,21,23);1H.
What are the key properties of 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 373.86 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120921353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).