2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride

C18H30ClN3O2 — CID 119907050

IUPAC2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride
SMILESCc1cc(C)cc(OCCN(C)C(=O)CN2CCCNCC2)c1.Cl
InChIInChI=1S/C18H29N3O2.ClH/c1-15-11-16(2)13-17(12-15)23-10-9-20(3)18(22)14-21-7-4-5-19-6-8-21;/h11-13,19H,4-10,14H2,1-3H3;1H
InChIKeyQEEGBXQCAZQSBJ-UHFFFAOYSA-N
MW355.91 g/mol
LogP1.86
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride

2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride (PubChem CID 119907050) has the molecular formula C18H30ClN3O2 and a molecular weight of 355.91 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride
PubChem CID119907050
Molecular FormulaC18H30ClN3O2
Molecular Weight355.91 g/mol
Exact Mass355.20
IUPAC Name2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride
SMILESCc1cc(C)cc(OCCN(C)C(=O)CN2CCCNCC2)c1.Cl
InChIInChI=1S/C18H29N3O2.ClH/c1-15-11-16(2)13-17(12-15)23-10-9-20(3)18(22)14-21-7-4-5-19-6-8-21;/h11-13,19H,4-10,14H2,1-3H3;1H
InChIKeyQEEGBXQCAZQSBJ-UHFFFAOYSA-N
XLogP1.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119920408
N-methyl-N-(2-phenoxyethyl)-2-piperazin-1-ylacetamide
CID 60937635
N-methyl-N-(3-phenoxypropyl)-2-piperazin-1-ylacetamide
CID 60944727
N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 110020096
2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119905975
N-[2-(4-chloro-3-methylphenoxy)ethyl]-N-methyl-2-pyrrolidin-1-ylacetamide
CID 11971594
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylpiperidine-3-carboxamide
CID 60938004
(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylpiperidine-3-carboxamide
CID 81126354
(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 95067042
2-(1,4-diazepan-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62832566

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride (CID 119907050) is 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride is Cc1cc(C)cc(OCCN(C)C(=O)CN2CCCNCC2)c1.Cl.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride?
The InChIKey is QEEGBXQCAZQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.ClH/c1-15-11-16(2)13-17(12-15)23-10-9-20(3)18(22)14-21-7-4-5-19-6-8-21;/h11-13,19H,4-10,14H2,1-3H3;1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride?
2-(1,4-diazepan-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride has a molecular weight of 355.91 g/mol, XLogP of 1.86, 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-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119907050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).