1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane

C13H27ClN2O2 — CID 103183952

IUPAC1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane
SMILESCOCCCOCCN1CCCN(CCCl)CC1
InChIInChI=1S/C13H27ClN2O2/c1-17-11-3-12-18-13-10-16-6-2-5-15(7-4-14)8-9-16/h2-13H2,1H3
InChIKeyYQTWBNDUCXSHAE-UHFFFAOYSA-N
MW278.82 g/mol
LogP1.29
Rot. Bonds9

About 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane

1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane (PubChem CID 103183952) has the molecular formula C13H27ClN2O2 and a molecular weight of 278.82 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane
PubChem CID103183952
Molecular FormulaC13H27ClN2O2
Molecular Weight278.82 g/mol
Exact Mass278.18
IUPAC Name1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane
SMILESCOCCCOCCN1CCCN(CCCl)CC1
InChIInChI=1S/C13H27ClN2O2/c1-17-11-3-12-18-13-10-16-6-2-5-15(7-4-14)8-9-16/h2-13H2,1H3
InChIKeyYQTWBNDUCXSHAE-UHFFFAOYSA-N
XLogP1.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxypropoxy)ethyl]piperidine
CID 134364578
1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
CID 104649698
1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine
CID 63386670
ethane;1-[2-(4-methoxybutoxy)ethyl]piperidine
CID 142390245
3-[4-[2-(3-methoxypropoxy)ethyl]piperazin-1-yl]propan-1-amine
CID 103178059
3-(2-chloroethyl)-1-[2-(3-methoxypropoxy)ethyl]piperidine
CID 103183960
3-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]piperidine
CID 103183947
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]ethanamine
CID 103409181
1-[2-(3-methoxypropoxy)ethyl]piperidin-4-amine
CID 103177226
ethane;1-(2-methoxyethyl)pyrrolidine;1-(3-methoxypropyl)pyrrolidine
CID 143723108
1-butyl-4-(2-chloroethyl)-1,4-diazepane
CID 63387859
1-[2-(3-methoxypropoxy)ethyl]piperidin-4-one
CID 103179796

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane (CID 103183952) is 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane is COCCCOCCN1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane?
The InChIKey is YQTWBNDUCXSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O2/c1-17-11-3-12-18-13-10-16-6-2-5-15(7-4-14)8-9-16/h2-13H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane has a molecular weight of 278.82 g/mol, XLogP of 1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 103183952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).