methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate

C15H19Cl2N3O3 — CID 78896636

IUPACmethyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H19Cl2N3O3/c1-23-14(21)10-19-5-2-6-20(8-7-19)15(22)18-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3,(H,18,22)
InChIKeyPYVBPEBSFUFERE-UHFFFAOYSA-N
MW360.24 g/mol
LogP2.71
Rot. Bonds3

About methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate

methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate (PubChem CID 78896636) has the molecular formula C15H19Cl2N3O3 and a molecular weight of 360.24 g/mol. Its IUPAC name is methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
PubChem CID78896636
Molecular FormulaC15H19Cl2N3O3
Molecular Weight360.24 g/mol
Exact Mass359.08
IUPAC Namemethyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H19Cl2N3O3/c1-23-14(21)10-19-5-2-6-20(8-7-19)15(22)18-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3,(H,18,22)
InChIKeyPYVBPEBSFUFERE-UHFFFAOYSA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 78900235
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 17478962
N-(2,4-dichlorophenyl)-4-(2-oxo-2-pyrrolidin-2-ylethyl)piperazine-1-carboxamide
CID 4606874
N-(2,4-dichlorophenyl)-4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperazine-1-carboxamide
CID 40653589
N-(2,5-dichlorophenyl)-4-ethyl-1,4-diazepane-1-carboxamide
CID 47090156
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 78802162
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105994
N-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184642
N-(2,4-dichlorophenyl)-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 78899895
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
4-cyclopentyl-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 17185083
4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide
CID 74240888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate (CID 78896636) is methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate is COC(=O)CN1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is PYVBPEBSFUFERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O3/c1-23-14(21)10-19-5-2-6-20(8-7-19)15(22)18-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3,(H,18,22).
What are the key properties of methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate?
methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 360.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 78896636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).