1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine

C20H26N4O2 — CID 144603486

IUPAC1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine
SMILESCCOc1ccccc1Cn1ccc2c1=C(NCCOC)N=C(N)CC=2
InChIInChI=1S/C20H26N4O2/c1-3-26-17-7-5-4-6-16(17)14-24-12-10-15-8-9-18(21)23-20(19(15)24)22-11-13-25-2/h4-8,10,12,22H,3,9,11,13-14H2,1-2H3,(H2,21,23)
InChIKeyYSUICXQFVSPLSE-UHFFFAOYSA-N
MW354.45 g/mol
LogP0.78
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine

1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine (PubChem CID 144603486) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine
PubChem CID144603486
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine
SMILESCCOc1ccccc1Cn1ccc2c1=C(NCCOC)N=C(N)CC=2
InChIInChI=1S/C20H26N4O2/c1-3-26-17-7-5-4-6-16(17)14-24-12-10-15-8-9-18(21)23-20(19(15)24)22-11-13-25-2/h4-8,10,12,22H,3,9,11,13-14H2,1-2H3,(H2,21,23)
InChIKeyYSUICXQFVSPLSE-UHFFFAOYSA-N
XLogP0.78
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine (CID 144603486) is 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine is CCOc1ccccc1Cn1ccc2c1=C(NCCOC)N=C(N)CC=2.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine?
The InChIKey is YSUICXQFVSPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-26-17-7-5-4-6-16(17)14-24-12-10-15-8-9-18(21)23-20(19(15)24)22-11-13-25-2/h4-8,10,12,22H,3,9,11,13-14H2,1-2H3,(H2,21,23).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine?
1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine has a molecular weight of 354.45 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-8-N-(2-methoxyethyl)-5H-pyrrolo[2,3-c]azepine-6,8-diamine is sourced from PubChem (CID 144603486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).