4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride

C18H23Cl2N3O2 — CID 135342163

IUPAC4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
SMILESO=C(Cl)N1CCCN(c2cccc(C(=O)N3CCCCC3)c2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O2/c19-16-14(17(24)22-8-2-1-3-9-22)6-4-7-15(16)21-10-5-11-23(13-12-21)18(20)25/h4,6-7H,1-3,5,8-13H2
InChIKeyZFXZUQHRKJMZOR-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.84
Rot. Bonds2

About 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride

4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride (PubChem CID 135342163) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride.

Molecular Properties

Compound Name4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
PubChem CID135342163
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
SMILESO=C(Cl)N1CCCN(c2cccc(C(=O)N3CCCCC3)c2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O2/c19-16-14(17(24)22-8-2-1-3-9-22)6-4-7-15(16)21-10-5-11-23(13-12-21)18(20)25/h4,6-7H,1-3,5,8-13H2
InChIKeyZFXZUQHRKJMZOR-UHFFFAOYSA-N
XLogP3.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 135342155
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
CID 134498265
[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 135342200
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride
CID 59661795
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
2-methyl-5-[4-(2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]pyridazin-3-one
CID 28909109
2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825146
2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
2-pyrrolidin-1-ylbenzoyl chloride
CID 140507858

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride?
The IUPAC name of 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride (CID 135342163) is 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride.
What is the SMILES notation for 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride?
The canonical SMILES for 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride is O=C(Cl)N1CCCN(c2cccc(C(=O)N3CCCCC3)c2Cl)CC1.
What is the InChIKey of 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride?
The InChIKey is ZFXZUQHRKJMZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c19-16-14(17(24)22-8-2-1-3-9-22)6-4-7-15(16)21-10-5-11-23(13-12-21)18(20)25/h4,6-7H,1-3,5,8-13H2.
What are the key properties of 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride?
4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride has a molecular weight of 384.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride is sourced from PubChem (CID 135342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).