3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide

C17H22N2O3 — CID 70718090

IUPAC3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCC3CNCCOC3)oc2c1
InChIInChI=1S/C17H22N2O3/c1-11-3-4-14-12(2)16(22-15(14)7-11)17(20)19-9-13-8-18-5-6-21-10-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyBMERDEIJJRIMNW-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.02
Rot. Bonds3

About 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide

3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 70718090) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID70718090
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCC3CNCCOC3)oc2c1
InChIInChI=1S/C17H22N2O3/c1-11-3-4-14-12(2)16(22-15(14)7-11)17(20)19-9-13-8-18-5-6-21-10-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyBMERDEIJJRIMNW-UHFFFAOYSA-N
XLogP2.02
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-4-methyl-N-[[(6R)-1,4-oxazepan-6-yl]methyl]benzamide
CID 97193785
5-chloro-3-methyl-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119461945
1-[(2-methylphenyl)methyl]-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56917216
1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea
CID 95729791
N-cyclopropyl-N-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
CID 91953678
3,6-dimethyl-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 26835117
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 95749640
3,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42107595
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35577324
methyl 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 2144725
5-chloro-3-methyl-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119535509
N-[2-(dimethylamino)-2-phenylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52988413

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide (CID 70718090) is 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)NCC3CNCCOC3)oc2c1.
What is the InChIKey of 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is BMERDEIJJRIMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-3-4-14-12(2)16(22-15(14)7-11)17(20)19-9-13-8-18-5-6-21-10-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide?
3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70718090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).