1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane

C15H22Cl2N2O — CID 63387973

IUPAC1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1CN1CCCN(CCCl)CC1
InChIInChI=1S/C15H22Cl2N2O/c1-20-15-4-3-14(17)11-13(15)12-19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10,12H2,1H3
InChIKeyUHORKTDZYDDBDF-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.10
Rot. Bonds5

About 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 63387973) has the molecular formula C15H22Cl2N2O and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID63387973
Molecular FormulaC15H22Cl2N2O
Molecular Weight317.26 g/mol
Exact Mass316.11
IUPAC Name1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1CN1CCCN(CCCl)CC1
InChIInChI=1S/C15H22Cl2N2O/c1-20-15-4-3-14(17)11-13(15)12-19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10,12H2,1H3
InChIKeyUHORKTDZYDDBDF-UHFFFAOYSA-N
XLogP3.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43646650
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 75526070
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 63344190
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
2-[4-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 60669791
5-chloro-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 133490584

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane (CID 63387973) is 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(Cl)cc1CN1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is UHORKTDZYDDBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O/c1-20-15-4-3-14(17)11-13(15)12-19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10,12H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 317.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 63387973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).