1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane

C22H30N2O2 — CID 3804047

IUPAC1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2cccc(C)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C22H30N2O2/c1-4-26-20-10-9-19(16-21(20)25-3)22(18-8-5-7-17(2)15-18)24-13-6-11-23-12-14-24/h5,7-10,15-16,22-23H,4,6,11-14H2,1-3H3
InChIKeyRNBCPBBBRQIAEN-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.79
Rot. Bonds6

About 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane

1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3804047) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
PubChem CID3804047
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2cccc(C)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C22H30N2O2/c1-4-26-20-10-9-19(16-21(20)25-3)22(18-8-5-7-17(2)15-18)24-13-6-11-23-12-14-24/h5,7-10,15-16,22-23H,4,6,11-14H2,1-3H3
InChIKeyRNBCPBBBRQIAEN-UHFFFAOYSA-N
XLogP3.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3829582
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperazine
CID 4618691
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[(4-ethoxy-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 5211514

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane (CID 3804047) is 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane is CCOc1ccc(C(c2cccc(C)c2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is RNBCPBBBRQIAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-26-20-10-9-19(16-21(20)25-3)22(18-8-5-7-17(2)15-18)24-13-6-11-23-12-14-24/h5,7-10,15-16,22-23H,4,6,11-14H2,1-3H3.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 354.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3804047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).