2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide

C13H21N3O2 — CID 43162522

IUPAC2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccco1)C(=O)CN1CCCNCC1
InChIInChI=1S/C13H21N3O2/c1-15(10-12-4-2-9-18-12)13(17)11-16-7-3-5-14-6-8-16/h2,4,9,14H,3,5-8,10-11H2,1H3
InChIKeyHSHYJFJTLFBGDN-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.53
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide

2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide (PubChem CID 43162522) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
PubChem CID43162522
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccco1)C(=O)CN1CCCNCC1
InChIInChI=1S/C13H21N3O2/c1-15(10-12-4-2-9-18-12)13(17)11-16-7-3-5-14-6-8-16/h2,4,9,14H,3,5-8,10-11H2,1H3
InChIKeyHSHYJFJTLFBGDN-UHFFFAOYSA-N
XLogP0.53
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-2-(3-hydroxypiperidin-1-yl)-N-methylacetamide
CID 60642561
N-cyclopropyl-N-(furan-2-ylmethyl)-2-piperazin-1-ylacetamide
CID 54944898
2-[(3R)-3-aminopiperidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 102984585
2-(4-benzylpiperazin-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78787266
N-(furan-2-ylmethyl)-2-(3-hydroxy-3-methylpiperidin-1-yl)-N-methylacetamide
CID 115873726
2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 62837368
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
2-(1,4-diazepan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119906324
N-(furan-2-ylmethyl)-N-methyl-2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)acetamide
CID 47023476
N-(furan-2-ylmethyl)-N-methyl-2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 95760400

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide (CID 43162522) is 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide is CN(Cc1ccco1)C(=O)CN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide?
The InChIKey is HSHYJFJTLFBGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15(10-12-4-2-9-18-12)13(17)11-16-7-3-5-14-6-8-16/h2,4,9,14H,3,5-8,10-11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide?
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide has a molecular weight of 251.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 43162522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).