3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C19H21N3O — CID 155901819

IUPAC3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCOc1ccc(CN2CCc3nc4ccccc4n3CC2)cc1
InChIInChI=1S/C19H21N3O/c1-23-16-8-6-15(7-9-16)14-21-11-10-19-20-17-4-2-3-5-18(17)22(19)13-12-21/h2-9H,10-14H2,1H3
InChIKeyWWAJZEUJEVNGJD-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.10
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 155901819) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID155901819
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCOc1ccc(CN2CCc3nc4ccccc4n3CC2)cc1
InChIInChI=1S/C19H21N3O/c1-23-16-8-6-15(7-9-16)14-21-11-10-19-20-17-4-2-3-5-18(17)22(19)13-12-21/h2-9H,10-14H2,1H3
InChIKeyWWAJZEUJEVNGJD-UHFFFAOYSA-N
XLogP3.10
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92596034
7-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 126466691
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594426
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 16765798
2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
CID 51137878
N-[(1R)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42452111
12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92599937
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
(3S)-N-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
CID 92746448
N-(2-benzyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)-4-methoxybenzamide
CID 2954264

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 155901819) is 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is COc1ccc(CN2CCc3nc4ccccc4n3CC2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is WWAJZEUJEVNGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-23-16-8-6-15(7-9-16)14-21-11-10-19-20-17-4-2-3-5-18(17)22(19)13-12-21/h2-9H,10-14H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 307.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 155901819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).