7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane

C36H46N2O5 — CID 156725095

IUPAC7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane
SMILESCC.CC(C)(C)OC=O.CCc1ccccc1OCc1cc2cc(C(=O)NCC3CC3)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C29H30N2O3.C5H10O2.C2H6/c1-2-21-7-3-4-9-27(21)33-18-25-14-23-13-24(29(32)31-17-19-10-11-19)15-26(28(23)34-25)22-8-5-6-20(12-22)16-30;1-5(2,3)7-4-6;1-2/h3-9,12-15,19H,2,10-11,16-18,30H2,1H3,(H,31,32);4H,1-3H3;1-2H3
InChIKeyIIEGKUOSNNAXBQ-UHFFFAOYSA-N
MW586.77 g/mol
LogP7.82
Rot. Bonds10

About 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane

7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane (PubChem CID 156725095) has the molecular formula C36H46N2O5 and a molecular weight of 586.77 g/mol. Its IUPAC name is 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane.

Molecular Properties

Compound Name7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane
PubChem CID156725095
Molecular FormulaC36H46N2O5
Molecular Weight586.77 g/mol
Exact Mass586.34
IUPAC Name7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane
SMILESCC.CC(C)(C)OC=O.CCc1ccccc1OCc1cc2cc(C(=O)NCC3CC3)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C29H30N2O3.C5H10O2.C2H6/c1-2-21-7-3-4-9-27(21)33-18-25-14-23-13-24(29(32)31-17-19-10-11-19)15-26(28(23)34-25)22-8-5-6-20(12-22)16-30;1-5(2,3)7-4-6;1-2/h3-9,12-15,19H,2,10-11,16-18,30H2,1H3,(H,31,32);4H,1-3H3;1-2H3
InChIKeyIIEGKUOSNNAXBQ-UHFFFAOYSA-N
XLogP7.82
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560496
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350719
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560953
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561430
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560154
2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560638
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560010
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 153350817
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560374
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane
CID 153350603

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane?
The IUPAC name of 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane (CID 156725095) is 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane.
What is the SMILES notation for 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane?
The canonical SMILES for 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane is CC.CC(C)(C)OC=O.CCc1ccccc1OCc1cc2cc(C(=O)NCC3CC3)cc(-c3cccc(CN)c3)c2o1.
What is the InChIKey of 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane?
The InChIKey is IIEGKUOSNNAXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3.C5H10O2.C2H6/c1-2-21-7-3-4-9-27(21)33-18-25-14-23-13-24(29(32)31-17-19-10-11-19)15-26(28(23)34-25)22-8-5-6-20(12-22)16-30;1-5(2,3)7-4-6;1-2/h3-9,12-15,19H,2,10-11,16-18,30H2,1H3,(H,31,32);4H,1-3H3;1-2H3.
What are the key properties of 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane?
7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane has a molecular weight of 586.77 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-2-[(2-ethylphenoxy)methyl]-1-benzofuran-5-carboxamide;tert-butyl formate;ethane is sourced from PubChem (CID 156725095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).