4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide

C26H26N4O3 — CID 29136286

IUPAC4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(N3CCCn4c(nc5ccccc54)C3)ccc2OC)cc1
InChIInChI=1S/C26H26N4O3/c1-32-20-11-8-18(9-12-20)26(31)28-22-16-19(10-13-24(22)33-2)29-14-5-15-30-23-7-4-3-6-21(23)27-25(30)17-29/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,31)
InChIKeyOZHGBMHOJPDOLB-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.72
Rot. Bonds5

About 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide

4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide (PubChem CID 29136286) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide
PubChem CID29136286
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(N3CCCn4c(nc5ccccc54)C3)ccc2OC)cc1
InChIInChI=1S/C26H26N4O3/c1-32-20-11-8-18(9-12-20)26(31)28-22-16-19(10-13-24(22)33-2)29-14-5-15-30-23-7-4-3-6-21(23)27-25(30)17-29/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,31)
InChIKeyOZHGBMHOJPDOLB-UHFFFAOYSA-N
XLogP4.72
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline
CID 29134829
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CID 50749494
N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyphenyl]-2-methoxybenzamide
CID 46268899
4-chloro-N-[5-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]benzamide
CID 50749276
N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-4-fluorobenzamide
CID 46268862
3,5-dimethoxy-N-(2-methoxy-5-piperidin-1-ylphenyl)benzamide
CID 110359680
N-[3-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)phenyl]-2-methoxybenzamide
CID 46268824
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 110361913
N-(2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 4011159
N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 29133413
N-(2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17416795
3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl-(3,5-dimethoxyphenyl)methanone
CID 110867060

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide (CID 29136286) is 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2cc(N3CCCn4c(nc5ccccc54)C3)ccc2OC)cc1.
What is the InChIKey of 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide?
The InChIKey is OZHGBMHOJPDOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-32-20-11-8-18(9-12-20)26(31)28-22-16-19(10-13-24(22)33-2)29-14-5-15-30-23-7-4-3-6-21(23)27-25(30)17-29/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,31).
What are the key properties of 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide?
4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 29136286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).