2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one

C22H21N3O2 — CID 166804010

IUPAC2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one
SMILESCOc1ccc(C2=C3N=C(CN(C)C)N=C3c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C22H21N3O2/c1-13-11-14(27-4)9-10-15(13)19-21-20(23-18(24-21)12-25(2)3)16-7-5-6-8-17(16)22(19)26/h5-11H,12H2,1-4H3
InChIKeyDYXLDPYPXXKUKV-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.37
Rot. Bonds4

About 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one

2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one (PubChem CID 166804010) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one
PubChem CID166804010
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one
SMILESCOc1ccc(C2=C3N=C(CN(C)C)N=C3c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C22H21N3O2/c1-13-11-14(27-4)9-10-15(13)19-21-20(23-18(24-21)12-25(2)3)16-7-5-6-8-17(16)22(19)26/h5-11H,12H2,1-4H3
InChIKeyDYXLDPYPXXKUKV-UHFFFAOYSA-N
XLogP3.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one
CID 146233041
4-(2-chloro-4-methoxyphenyl)-2-(dimethylamino)benzo[e]benzimidazol-5-one
CID 134524171
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832
2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione
CID 3460822
1-(6-methoxy-3-pyridin-3-yl-1H-inden-2-yl)-N,N-dimethylmethanamine
CID 11522580
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
5-methoxy-2-[4-[4-(5-methoxy-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734451
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
N-[[2-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61032764
4-(4-methoxy-2-methylphenyl)-2H-phthalazin-1-one
CID 106518613
3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
CID 135411073
2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine
CID 142460472

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one?
The IUPAC name of 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one (CID 166804010) is 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one is COc1ccc(C2=C3N=C(CN(C)C)N=C3c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one?
The InChIKey is DYXLDPYPXXKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-13-11-14(27-4)9-10-15(13)19-21-20(23-18(24-21)12-25(2)3)16-7-5-6-8-17(16)22(19)26/h5-11H,12H2,1-4H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one?
2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one has a molecular weight of 359.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one is sourced from PubChem (CID 166804010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).