1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

C16H20Cl2N2O3 — CID 110805791

IUPAC1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O3/c1-3-15(21)19-5-4-6-20(8-7-19)16(22)11-9-13(18)14(23-2)10-12(11)17/h9-10H,3-8H2,1-2H3
InChIKeyISQPIOMRKKXBAZ-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.09
Rot. Bonds3

About 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110805791) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110805791
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O3/c1-3-15(21)19-5-4-6-20(8-7-19)16(22)11-9-13(18)14(23-2)10-12(11)17/h9-10H,3-8H2,1-2H3
InChIKeyISQPIOMRKKXBAZ-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808771
4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
CID 110763082
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805814
1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796584
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
CID 110805650
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813528
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806881
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 110805791) is 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2Cl)CC1.
What is the InChIKey of 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ISQPIOMRKKXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-3-15(21)19-5-4-6-20(8-7-19)16(22)11-9-13(18)14(23-2)10-12(11)17/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 359.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110805791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).