1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane

C17H23Cl2NO2 — CID 12818401

IUPAC1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane
SMILESCOc1c(Cl)cc(Cl)cc1OC1CCCN(CC2CC2)CC1
InChIInChI=1S/C17H23Cl2NO2/c1-21-17-15(19)9-13(18)10-16(17)22-14-3-2-7-20(8-6-14)11-12-4-5-12/h9-10,12,14H,2-8,11H2,1H3
InChIKeyAYGSYTYAZVTIFR-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.65
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane

1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane (PubChem CID 12818401) has the molecular formula C17H23Cl2NO2 and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane
PubChem CID12818401
Molecular FormulaC17H23Cl2NO2
Molecular Weight344.28 g/mol
Exact Mass343.11
IUPAC Name1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane
SMILESCOc1c(Cl)cc(Cl)cc1OC1CCCN(CC2CC2)CC1
InChIInChI=1S/C17H23Cl2NO2/c1-21-17-15(19)9-13(18)10-16(17)22-14-3-2-7-20(8-6-14)11-12-4-5-12/h9-10,12,14H,2-8,11H2,1H3
InChIKeyAYGSYTYAZVTIFR-UHFFFAOYSA-N
XLogP4.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane?
The IUPAC name of 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane (CID 12818401) is 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane is COc1c(Cl)cc(Cl)cc1OC1CCCN(CC2CC2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane?
The InChIKey is AYGSYTYAZVTIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO2/c1-21-17-15(19)9-13(18)10-16(17)22-14-3-2-7-20(8-6-14)11-12-4-5-12/h9-10,12,14H,2-8,11H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane?
1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane has a molecular weight of 344.28 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane is sourced from PubChem (CID 12818401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).