1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane

C18H21Cl2N3 — CID 3567529

IUPAC1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)nc1
InChIInChI=1S/C18H21Cl2N3/c1-13-3-6-17(22-12-13)18(23-9-2-7-21-8-10-23)15-5-4-14(19)11-16(15)20/h3-6,11-12,18,21H,2,7-10H2,1H3
InChIKeyJHQAFCLBFSXMBA-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.08
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane

1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 3567529) has the molecular formula C18H21Cl2N3 and a molecular weight of 350.29 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID3567529
Molecular FormulaC18H21Cl2N3
Molecular Weight350.29 g/mol
Exact Mass349.11
IUPAC Name1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)nc1
InChIInChI=1S/C18H21Cl2N3/c1-13-3-6-17(22-12-13)18(23-9-2-7-21-8-10-23)15-5-4-14(19)11-16(15)20/h3-6,11-12,18,21H,2,7-10H2,1H3
InChIKeyJHQAFCLBFSXMBA-UHFFFAOYSA-N
XLogP4.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 4594125
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3251232
1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4586883
1-[bis(2,4-dichlorophenyl)methyl]piperazine
CID 3373425
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3732221
1-[(5-methyl-2-pyridinyl)-(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3580292
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
1-[(5-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperazine
CID 5017511
1-[(2,5-dichlorophenyl)-(4-methylphenyl)methyl]piperazine
CID 4738696

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 3567529) is 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane is Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)nc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is JHQAFCLBFSXMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3/c1-13-3-6-17(22-12-13)18(23-9-2-7-21-8-10-23)15-5-4-14(19)11-16(15)20/h3-6,11-12,18,21H,2,7-10H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 350.29 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3567529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).