2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline

C23H27N3O2 — CID 3756439

IUPAC2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
SMILESCOc1ccc(C(c2ccc3ccccc3n2)N2CCCNCC2)cc1OC
InChIInChI=1S/C23H27N3O2/c1-27-21-11-9-18(16-22(21)28-2)23(26-14-5-12-24-13-15-26)20-10-8-17-6-3-4-7-19(17)25-20/h3-4,6-11,16,23-24H,5,12-15H2,1-2H3
InChIKeyZDSACWSCHBRBNS-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.64
Rot. Bonds5

About 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline

2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline (PubChem CID 3756439) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline.

Molecular Properties

Compound Name2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
PubChem CID3756439
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
SMILESCOc1ccc(C(c2ccc3ccccc3n2)N2CCCNCC2)cc1OC
InChIInChI=1S/C23H27N3O2/c1-27-21-11-9-18(16-22(21)28-2)23(26-14-5-12-24-13-15-26)20-10-8-17-6-3-4-7-19(17)25-20/h3-4,6-11,16,23-24H,5,12-15H2,1-2H3
InChIKeyZDSACWSCHBRBNS-UHFFFAOYSA-N
XLogP3.64
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3398080
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3337520
1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4296709
2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3609729
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
1-[(6-methyl-2-pyridinyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3816989
1-[(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperazine
CID 3874213
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline?
The IUPAC name of 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline (CID 3756439) is 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline.
What is the SMILES notation for 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline?
The canonical SMILES for 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline is COc1ccc(C(c2ccc3ccccc3n2)N2CCCNCC2)cc1OC.
What is the InChIKey of 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline?
The InChIKey is ZDSACWSCHBRBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-27-21-11-9-18(16-22(21)28-2)23(26-14-5-12-24-13-15-26)20-10-8-17-6-3-4-7-19(17)25-20/h3-4,6-11,16,23-24H,5,12-15H2,1-2H3.
What are the key properties of 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline?
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline has a molecular weight of 377.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline is sourced from PubChem (CID 3756439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).