[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone

C14H17Br2ClN2O — CID 107974803

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCN(CCCl)CC1
InChIInChI=1S/C14H17Br2ClN2O/c15-12-8-11(9-13(16)10-12)14(20)19-4-1-3-18(5-2-17)6-7-19/h8-10H,1-7H2
InChIKeyILRSOAKPCDXQJW-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.60
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone (PubChem CID 107974803) has the molecular formula C14H17Br2ClN2O and a molecular weight of 424.56 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
PubChem CID107974803
Molecular FormulaC14H17Br2ClN2O
Molecular Weight424.56 g/mol
Exact Mass421.94
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCN(CCCl)CC1
InChIInChI=1S/C14H17Br2ClN2O/c15-12-8-11(9-13(16)10-12)14(20)19-4-1-3-18(5-2-17)6-7-19/h8-10H,1-7H2
InChIKeyILRSOAKPCDXQJW-UHFFFAOYSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 107965875
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
CID 114823106
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021796
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81308220

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone (CID 107974803) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone?
The InChIKey is ILRSOAKPCDXQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2ClN2O/c15-12-8-11(9-13(16)10-12)14(20)19-4-1-3-18(5-2-17)6-7-19/h8-10H,1-7H2.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone has a molecular weight of 424.56 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 107974803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).