7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one

C23H21ClN4O3 — CID 42479125

IUPAC7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESC=C(Cl)Cn1c(=O)c(CNCCc2nc3ccccc3[nH]2)cc2cc3c(cc21)OCO3
InChIInChI=1S/C23H21ClN4O3/c1-14(24)12-28-19-10-21-20(30-13-31-21)9-15(19)8-16(23(28)29)11-25-7-6-22-26-17-4-2-3-5-18(17)27-22/h2-5,8-10,25H,1,6-7,11-13H2,(H,26,27)
InChIKeyFTSGRGSVTLZSCX-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.69
Rot. Bonds7

About 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 42479125) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID42479125
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESC=C(Cl)Cn1c(=O)c(CNCCc2nc3ccccc3[nH]2)cc2cc3c(cc21)OCO3
InChIInChI=1S/C23H21ClN4O3/c1-14(24)12-28-19-10-21-20(30-13-31-21)9-15(19)8-16(23(28)29)11-25-7-6-22-26-17-4-2-3-5-18(17)27-22/h2-5,8-10,25H,1,6-7,11-13H2,(H,26,27)
InChIKeyFTSGRGSVTLZSCX-UHFFFAOYSA-N
XLogP3.69
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 42429572
2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole
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2-(1H-benzimidazol-2-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 66526955
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30248954
2-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethanamine
CID 66526850
2-(1H-benzimidazol-2-yl)-N-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124564619
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 59018321
3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 42479125) is 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one is C=C(Cl)Cn1c(=O)c(CNCCc2nc3ccccc3[nH]2)cc2cc3c(cc21)OCO3.
What is the InChIKey of 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is FTSGRGSVTLZSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-14(24)12-28-19-10-21-20(30-13-31-21)9-15(19)8-16(23(28)29)11-25-7-6-22-26-17-4-2-3-5-18(17)27-22/h2-5,8-10,25H,1,6-7,11-13H2,(H,26,27).
What are the key properties of 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 436.90 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-5-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 42479125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).