1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

C21H27ClN2O3 — CID 4586881

IUPAC1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2cccc(Cl)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H27ClN2O3/c1-25-18-14-20(27-3)19(26-2)13-17(18)21(15-6-4-7-16(22)12-15)24-10-5-8-23-9-11-24/h4,6-7,12-14,21,23H,5,8-11H2,1-3H3
InChIKeyGTTVRPFKKXGIQP-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.75
Rot. Bonds6

About 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4586881) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID4586881
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2cccc(Cl)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H27ClN2O3/c1-25-18-14-20(27-3)19(26-2)13-17(18)21(15-6-4-7-16(22)12-15)24-10-5-8-23-9-11-24/h4,6-7,12-14,21,23H,5,8-11H2,1-3H3
InChIKeyGTTVRPFKKXGIQP-UHFFFAOYSA-N
XLogP3.75
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperazine
CID 4618691
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 4586881) is 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(OC)c(C(c2cccc(Cl)c2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is GTTVRPFKKXGIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-25-18-14-20(27-3)19(26-2)13-17(18)21(15-6-4-7-16(22)12-15)24-10-5-8-23-9-11-24/h4,6-7,12-14,21,23H,5,8-11H2,1-3H3.
What are the key properties of 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 390.91 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4586881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).