4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride

C21H26ClN3O4 — CID 120917251

IUPAC4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)C3(CN)CCOCC3)cc2)cc1.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-27-18-8-6-16(7-9-18)23-19(25)15-2-4-17(5-3-15)24-20(26)21(14-22)10-12-28-13-11-21;/h2-9H,10-14,22H2,1H3,(H,23,25)(H,24,26);1H
InChIKeyBSTBFSUFHUMZGI-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.06
Rot. Bonds6

About 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120917251) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
PubChem CID120917251
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)C3(CN)CCOCC3)cc2)cc1.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-27-18-8-6-16(7-9-18)23-19(25)15-2-4-17(5-3-15)24-20(26)21(14-22)10-12-28-13-11-21;/h2-9H,10-14,22H2,1H3,(H,23,25)(H,24,26);1H
InChIKeyBSTBFSUFHUMZGI-UHFFFAOYSA-N
XLogP3.06
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928
4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
4-(aminomethyl)-N-[4-(2-methoxyphenoxy)phenyl]oxane-4-carboxamide
CID 120920350
4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926631
4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120923512
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide;hydrochloride
CID 120782841
4-(aminomethyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120923003
4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
CID 82868058
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride (CID 120917251) is 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride is COc1ccc(NC(=O)c2ccc(NC(=O)C3(CN)CCOCC3)cc2)cc1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is BSTBFSUFHUMZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c1-27-18-8-6-16(7-9-18)23-19(25)15-2-4-17(5-3-15)24-20(26)21(14-22)10-12-28-13-11-21;/h2-9H,10-14,22H2,1H3,(H,23,25)(H,24,26);1H.
What are the key properties of 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120917251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).