2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

C18H25Cl2N3O3 — CID 52760708

IUPAC2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H25Cl2N3O3/c1-3-21-17(24)12-22-7-4-8-23(10-9-22)18(25)13(2)26-16-6-5-14(19)11-15(16)20/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,24)/t13-/m1/s1
InChIKeyCXJIUCBCQVVDDR-CYBMUJFWSA-N
MW402.32 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (PubChem CID 52760708) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
PubChem CID52760708
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H25Cl2N3O3/c1-3-21-17(24)12-22-7-4-8-23(10-9-22)18(25)13(2)26-16-6-5-14(19)11-15(16)20/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,24)/t13-/m1/s1
InChIKeyCXJIUCBCQVVDDR-CYBMUJFWSA-N
XLogP2.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566581
2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 51953347
N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 55563733
2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566578
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 134034895
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 8837826
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (CID 52760708) is 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The InChIKey is CXJIUCBCQVVDDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25Cl2N3O3/c1-3-21-17(24)12-22-7-4-8-23(10-9-22)18(25)13(2)26-16-6-5-14(19)11-15(16)20/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,24)/t13-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide has a molecular weight of 402.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is sourced from PubChem (CID 52760708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).