4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide

C21H26N2O3 — CID 120932465

IUPAC4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
SMILESCc1cccc(COc2cccc(NC(=O)C3(CN)CCOCC3)c2)c1
InChIInChI=1S/C21H26N2O3/c1-16-4-2-5-17(12-16)14-26-19-7-3-6-18(13-19)23-20(24)21(15-22)8-10-25-11-9-21/h2-7,12-13H,8-11,14-15,22H2,1H3,(H,23,24)
InChIKeyBZWIQIOKXOGCMY-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.27
Rot. Bonds6

About 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide (PubChem CID 120932465) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
PubChem CID120932465
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
SMILESCc1cccc(COc2cccc(NC(=O)C3(CN)CCOCC3)c2)c1
InChIInChI=1S/C21H26N2O3/c1-16-4-2-5-17(12-16)14-26-19-7-3-6-18(13-19)23-20(24)21(15-22)8-10-25-11-9-21/h2-7,12-13H,8-11,14-15,22H2,1H3,(H,23,24)
InChIKeyBZWIQIOKXOGCMY-UHFFFAOYSA-N
XLogP3.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]oxane-4-carboxamide;hydrochloride
CID 120922910
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
4-(aminomethyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]oxane-4-carboxamide
CID 120922863
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride
CID 120939703
4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939727
1-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]cyclobutane-1-carboxamide
CID 115447865
4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide (CID 120932465) is 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide is Cc1cccc(COc2cccc(NC(=O)C3(CN)CCOCC3)c2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide?
The InChIKey is BZWIQIOKXOGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-4-2-5-17(12-16)14-26-19-7-3-6-18(13-19)23-20(24)21(15-22)8-10-25-11-9-21/h2-7,12-13H,8-11,14-15,22H2,1H3,(H,23,24).
What are the key properties of 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120932465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).