4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide

C17H21N3O3 — CID 72920823

IUPAC4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)Nc2ccc3oc(C)cc3c2)CC1
InChIInChI=1S/C17H21N3O3/c1-12-10-14-11-15(4-5-16(14)23-12)18-17(22)20-7-3-6-19(8-9-20)13(2)21/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)
InChIKeyKNFHQBLKDQIERZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.83
Rot. Bonds1

About 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide

4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide (PubChem CID 72920823) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
PubChem CID72920823
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)Nc2ccc3oc(C)cc3c2)CC1
InChIInChI=1S/C17H21N3O3/c1-12-10-14-11-15(4-5-16(14)23-12)18-17(22)20-7-3-6-19(8-9-20)13(2)21/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)
InChIKeyKNFHQBLKDQIERZ-UHFFFAOYSA-N
XLogP2.83
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide
CID 72870610
4-[(1S,2S)-2-hydroxycyclohexyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
CID 72923232
3-N,3-N-diethyl-1-N-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide
CID 72859203
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
methyl N-(2-methyl-1-benzofuran-5-yl)carbamate
CID 154667051
4-[hydroxy(pyridin-2-yl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide
CID 72913425
N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide
CID 20691246
2-methyl-N-(2-methyl-1-benzofuran-5-yl)-2-morpholin-4-ylpropanamide
CID 131905130
N-(2-methyl-1-benzofuran-5-yl)-2-pyridin-2-ylpiperidine-1-carboxamide
CID 118779586
(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide
CID 99808304
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59969976

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide (CID 72920823) is 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)Nc2ccc3oc(C)cc3c2)CC1.
What is the InChIKey of 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is KNFHQBLKDQIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-10-14-11-15(4-5-16(14)23-12)18-17(22)20-7-3-6-19(8-9-20)13(2)21/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22).
What are the key properties of 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide?
4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72920823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).