6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide

C21H22BrCl2N4O2P — CID 129042136

IUPAC6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
SMILESO=C(NOCC1CC1)c1cc2c(ncn2CCCCl)c(P)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H22BrCl2N4O2P/c22-13-4-5-16(15(24)8-13)26-18-14(21(29)27-30-10-12-2-3-12)9-17-19(20(18)31)25-11-28(17)7-1-6-23/h4-5,8-9,11-12,26H,1-3,6-7,10,31H2,(H,27,29)
InChIKeyWGXGTTOVJRIWMA-UHFFFAOYSA-N
MW544.22 g/mol
LogP5.40
Rot. Bonds9

About 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide (PubChem CID 129042136) has the molecular formula C21H22BrCl2N4O2P and a molecular weight of 544.22 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
PubChem CID129042136
Molecular FormulaC21H22BrCl2N4O2P
Molecular Weight544.22 g/mol
Exact Mass542.00
IUPAC Name6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
SMILESO=C(NOCC1CC1)c1cc2c(ncn2CCCCl)c(P)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H22BrCl2N4O2P/c22-13-4-5-16(15(24)8-13)26-18-14(21(29)27-30-10-12-2-3-12)9-17-19(20(18)31)25-11-28(17)7-1-6-23/h4-5,8-9,11-12,26H,1-3,6-7,10,31H2,(H,27,29)
InChIKeyWGXGTTOVJRIWMA-UHFFFAOYSA-N
XLogP5.40
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.22
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
CID 142808181
CID 142808181
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide (CID 129042136) is 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide is O=C(NOCC1CC1)c1cc2c(ncn2CCCCl)c(P)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide?
The InChIKey is WGXGTTOVJRIWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrCl2N4O2P/c22-13-4-5-16(15(24)8-13)26-18-14(21(29)27-30-10-12-2-3-12)9-17-19(20(18)31)25-11-28(17)7-1-6-23/h4-5,8-9,11-12,26H,1-3,6-7,10,31H2,(H,27,29).
What are the key properties of 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide has a molecular weight of 544.22 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide is sourced from PubChem (CID 129042136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).