4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride

C21H25ClN2O4 — CID 119303800

IUPAC4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1
InChIInChI=1S/C21H24N2O4.ClH/c22-12-15-1-3-16(4-2-15)20(24)23-13-21(7-9-25-10-8-21)17-5-6-18-19(11-17)27-14-26-18;/h1-6,11H,7-10,12-14,22H2,(H,23,24);1H
InChIKeyHPGTUNYDUWAQDJ-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.77
Rot. Bonds5

About 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride

4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride (PubChem CID 119303800) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
PubChem CID119303800
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1
InChIInChI=1S/C21H24N2O4.ClH/c22-12-15-1-3-16(4-2-15)20(24)23-13-21(7-9-25-10-8-21)17-5-6-18-19(11-17)27-14-26-18;/h1-6,11H,7-10,12-14,22H2,(H,23,24);1H
InChIKeyHPGTUNYDUWAQDJ-UHFFFAOYSA-N
XLogP2.77
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60586891
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 112503037
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
CID 154859829
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]quinoline-2-carboxamide
CID 47873825
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride (CID 119303800) is 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride is Cl.NCc1ccc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride?
The InChIKey is HPGTUNYDUWAQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c22-12-15-1-3-16(4-2-15)20(24)23-13-21(7-9-25-10-8-21)17-5-6-18-19(11-17)27-14-26-18;/h1-6,11H,7-10,12-14,22H2,(H,23,24);1H.
What are the key properties of 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride?
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 119303800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).