2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride

C17H28ClN3O2 — CID 119905975

IUPAC2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
SMILESCCOc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-3-22-16-7-5-15(6-8-16)13-19(2)17(21)14-20-11-4-9-18-10-12-20;/h5-8,18H,3-4,9-14H2,1-2H3;1H
InChIKeyRLXCVMQJABJWBD-UHFFFAOYSA-N
MW341.88 g/mol
LogP1.76
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride

2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride (PubChem CID 119905975) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
PubChem CID119905975
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
SMILESCCOc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-3-22-16-7-5-15(6-8-16)13-19(2)17(21)14-20-11-4-9-18-10-12-20;/h5-8,18H,3-4,9-14H2,1-2H3;1H
InChIKeyRLXCVMQJABJWBD-UHFFFAOYSA-N
XLogP1.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 62837368
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
N-[(4-cyanophenyl)methyl]-N-methyl-2-piperazin-1-ylacetamide
CID 60940005
2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 119905981
2-(1,4-diazepan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119906324
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 120775332
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43162522
2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride
CID 119907050
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
N-[(4-ethoxyphenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylacetamide
CID 8687133
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119906026
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)acetamide
CID 43162389

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride (CID 119905975) is 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride is CCOc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1.Cl.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride?
The InChIKey is RLXCVMQJABJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-3-22-16-7-5-15(6-8-16)13-19(2)17(21)14-20-11-4-9-18-10-12-20;/h5-8,18H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride?
2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 1.76, 6 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-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119905975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).