methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate

C15H18Cl2N2O4 — CID 110808771

IUPACmethyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O4/c1-22-13-9-11(16)10(8-12(13)17)14(20)18-4-3-5-19(7-6-18)15(21)23-2/h8-9H,3-7H2,1-2H3
InChIKeyJELIMKAURQEFTR-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.92
Rot. Bonds2

About methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate

methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808771) has the molecular formula C15H18Cl2N2O4 and a molecular weight of 361.23 g/mol. Its IUPAC name is methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808771
Molecular FormulaC15H18Cl2N2O4
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC Namemethyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O4/c1-22-13-9-11(16)10(8-12(13)17)14(20)18-4-3-5-19(7-6-18)15(21)23-2/h8-9H,3-7H2,1-2H3
InChIKeyJELIMKAURQEFTR-UHFFFAOYSA-N
XLogP2.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
CID 110763082
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808791
4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813528
methyl 4-(3,5-dichloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803307
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 71982036
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808998

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate (CID 110808771) is methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2Cl)CC1.
What is the InChIKey of methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is JELIMKAURQEFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O4/c1-22-13-9-11(16)10(8-12(13)17)14(20)18-4-3-5-19(7-6-18)15(21)23-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 361.23 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).